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

• ChemBase编号: 542941
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3ncccc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-3-10-25-15(2)18(14-23-25)20(27)24-11-7-16(8-12-24)19(26)22-13-17-6-4-5-9-21-17/h4-6,9,14,16H,3,7-8,10-13H2,1-2H3,(H,22,26)
• InChIKey: BEYFHSAFHXOYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.835744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8380802
• LogD (pH = 7.4): 0.85587466
• Log P: 0.85610664
• 摩尔折射率: 115.2898 cm^3
• 极化性: 39.26182 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: -0.15
• LOG S: -1.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6