N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 541504
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C)Cc1nccc(c1)C
• InChI: InChI=1S/C19H28N6O/c1-13-8-9-21-16(10-13)11-14(2)24(3)19(26)18-12-25(23-22-18)17-6-4-15(20)5-7-17/h8-10,12,14-15,17H,4-7,11,20H2,1-3H3/t14?,15-,17+
• InChIKey: HYAGFESBYBEGNV-YHKVIRHGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4601376
• LogD (pH = 7.4): -0.9793242
• Log P: 1.7650248
• 摩尔折射率: 112.2523 cm^3
• 极化性: 38.698524 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -0.26
• LOG S: -1.59
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5