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

• ChemBase编号: 633102
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C17H27N7O/c1-22-11-9-19-16(22)4-3-10-23(2)17(25)15-12-24(21-20-15)14-7-5-13(18)6-8-14/h9,11-14H,3-8,10,18H2,1-2H3/t13-,14+
• InChIKey: PZHZZYJWNZEERM-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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): -3.3232017
• LogD (pH = 7.4): -2.3414392
• Log P: 0.43826255
• 摩尔折射率: 107.4049 cm^3
• 极化性: 36.430233 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.68
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6