1-(cyclohexylmethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 747026
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H28N6O/c1-14-18(17-7-8-21-9-16(17)10-22-14)11-23-20(27)19-13-26(25-24-19)12-15-5-3-2-4-6-15/h10,13,15,21H,2-9,11-12H2,1H3,(H,23,27)
• InChIKey: JNNRIEKPDKZZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.227984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1977533
• LogD (pH = 7.4): 0.3344903
• Log P: 1.8310882
• 摩尔折射率: 116.2713 cm^3
• 极化性: 39.730034 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.52
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5