N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 774906
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C19H28N6O2/c1-12-9-21-16(13(2)18(12)27-4)10-24(3)19(26)17-11-25(23-22-17)15-7-5-14(20)6-8-15/h9,11,14-15H,5-8,10,20H2,1-4H3/t14-,15+
• InChIKey: UHOHABLYDXJGPA-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5112777
• LogD (pH = 7.4): -1.330838
• Log P: 1.467187
• 摩尔折射率: 114.6385 cm^3
• 极化性: 39.317207 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5