1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 711942
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-3-6-16-13-18(24(2)23-16)20(27)25-11-8-15(9-12-25)19(26)22-14-17-7-4-5-10-21-17/h4-5,7,10,13,15H,3,6,8-9,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: KWYVBIGALJCEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.832971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9556189
• LogD (pH = 7.4): 0.97345823
• Log P: 0.9736908
• 摩尔折射率: 114.5644 cm^3
• 极化性: 39.261444 Å^3
• 极化表面积: 80.12 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: -0.77
• LOG S: -1.25
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6