N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 405205
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25-20(16-19(24-25)18-6-3-2-4-7-18)23-21(28)26-13-8-17(9-14-26)10-15-27-12-5-11-22-27/h2-7,11-12,16-17H,8-10,13-15H2,1H3,(H,23,28)
• InChIKey: RQPPESPFFSTBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-5-phenylpyrazol-3-yl)-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.178503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9397445
• LogD (pH = 7.4): 2.9399445
• Log P: 2.9399478
• 摩尔折射率: 132.2324 cm^3
• 极化性: 42.506645 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5