N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 787729
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(n(ncc1)C1CCN(C(Cn2nc(cc2C)C)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H30N6O3/c1-16-12-17(2)29(27-16)14-18(3)28-10-7-20(8-11-28)30-23(6-9-25-30)26-24(31)19-4-5-21-22(13-19)33-15-32-21/h4-6,9,12-13,18,20H,7-8,10-11,14-15H2,1-3H3,(H,26,31)
• InChIKey: XKAPJPRZAMLKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.816815
• LogD (pH = 7.4): 0.8897448
• Log P: 2.2094088
• 摩尔折射率: 148.1186 cm^3
• 极化性: 47.526913 Å^3
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.1
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 6