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

• ChemBase编号: 376402
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C(=O)(C1N(CCCn2nccc2)CCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCn1cccn1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c28-21(24-18-7-9-19(10-8-18)27-17-4-12-23-27)20-6-1-2-13-25(20)14-5-16-26-15-3-11-22-26/h3-4,7-12,15,17,20H,1-2,5-6,13-14,16H2,(H,24,28)
• InChIKey: RNGKXSPFNXQZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-2-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.064640135
• LogD (pH = 7.4): 1.8298373
• Log P: 2.5401363
• 摩尔折射率: 122.4568 cm^3
• 极化性: 42.294994 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: 3.22
• LOG S: -4.67
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7