N-{[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 313424
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H28N4O2/c1-3-28-22(14-17(2)26-28)24(30)27-13-7-8-18(16-27)15-25-23(29)21-12-6-10-19-9-4-5-11-20(19)21/h4-6,9-12,14,18H,3,7-8,13,15-16H2,1-2H3,(H,25,29)
• InChIKey: MZLOIXFMCWMLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.482998
• LogD (pH = 7.4): 2.4831092
• Log P: 2.4831107
• 摩尔折射率: 129.7163 cm^3
• 极化性: 45.59545 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4