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

• ChemBase编号: 655153
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CCCn3nccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCn1cccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H30N6O/c1-18-17-19(2)29(26-18)21-10-8-20(9-11-21)25-23(30)22-7-3-4-13-27(22)14-6-16-28-15-5-12-24-28/h5,8-12,15,17,22H,3-4,6-7,13-14,16H2,1-2H3,(H,25,30)
• InChIKey: OMJHYCVNKAQONC-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-(1H-pyrazol-1-yl)propyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.383302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39126018
• LogD (pH = 7.4): 2.157928
• Log P: 2.8710678
• 摩尔折射率: 132.198 cm^3
• 极化性: 45.820923 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.68
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7