N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 480201
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)Cc1c(C)cccc1)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccncc1)C)CCn1cccn1
• InChI: InChI=1S/C27H29N5O2/c1-20-7-4-5-8-23(20)18-24-26(27(34)30(3)15-16-31-14-6-11-29-31)25(33)17-21(2)32(24)19-22-9-12-28-13-10-22/h4-14,17H,15-16,18-19H2,1-3H3
• InChIKey: CWPBYDGMPIZNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-2-[(2-methylphenyl)methyl]-4-oxo-N-[2-(pyrazol-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N,6-dimethyl-2-(2-methylbenzyl)-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1724026
• LogD (pH = 7.4): 3.194437
• Log P: 3.194727
• 摩尔折射率: 147.3475 cm^3
• 极化性: 50.49111 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -5.23
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8