N-(furan-2-ylmethyl)-N,1-dimethyl-5-[methyl(2-phenylethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 352774
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCc1ccccc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-26(14-13-18-8-5-4-6-9-18)19-11-12-22-21(16-19)23(25-28(22)3)24(29)27(2)17-20-10-7-15-30-20/h4-10,15,19H,11-14,16-17H2,1-3H3
• InChIKey: PKQKNDVZSHZLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[methyl(2-phenylethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[methyl(2-phenylethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-[methyl(2-phenylethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.050688144
• LogD (pH = 7.4): 1.377687
• Log P: 3.4211786
• 摩尔折射率: 130.7423 cm^3
• 极化性: 44.926132 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7