N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-2-carboxamide

• ChemBase编号: 429394
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCC3(CC3)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCC1(C)CC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H32N4O2/c1-17-16-18(2)28(26-17)20-9-7-19(8-10-20)25-23(30)21-6-4-5-15-27(21)22(29)11-12-24(3)13-14-24/h7-10,16,21H,4-6,11-15H2,1-3H3,(H,25,30)
• InChIKey: GEZWCNZBHAISJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1-methylcyclopropyl)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.52012
• LogD (pH = 7.4): 3.5214183
• Log P: 3.521435
• 摩尔折射率: 119.6618 cm^3
• 极化性: 45.81511 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.97
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6