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

• ChemBase编号: 373516
• 分子式: C23H26N6O4
• 平均质量: 450.49034
• 单一同位素质量: 450.20155334
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2c(ncc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)CCn1ccnc1C
• InChI: InChI=1S/C23H26N6O4/c1-16-24-9-13-27(16)12-7-22(30)28-10-5-18(6-11-28)29-21(4-8-25-29)26-23(31)17-2-3-19-20(14-17)33-15-32-19/h2-4,8-9,13-14,18H,5-7,10-12,15H2,1H3,(H,26,31)
• InChIKey: LZPKUNDKKJUFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41346636
• LogD (pH = 7.4): 0.35535794
• Log P: 0.59907395
• 摩尔折射率: 131.7279 cm^3
• 极化性: 45.65846 Å^3
• 极化表面积: 103.51 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: 0.11
• LOG S: -4.93
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 6