N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 620746
• 分子式: C32H35N5O4
• 平均质量: 553.6514
• 单一同位素质量: 553.26890463
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N1CCC(CC1)O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)c1cc(nn1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H35N5O4/c1-20-12-28(35(2)34-20)32(39)37(17-21-6-7-29-30(13-21)41-19-40-29)18-25-15-24-14-22-4-3-5-23(22)16-27(24)33-31(25)36-10-8-26(38)9-11-36/h6-7,12-16,26,38H,3-5,8-11,17-19H2,1-2H3
• InChIKey: RWRLGMFTHGXUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4571078
• LogD (pH = 7.4): 3.994266
• Log P: 4.0085506
• 摩尔折射率: 168.5632 cm^3
• 极化性: 60.30916 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.46
• LOG S: -8.08
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6