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

• ChemBase编号: 783720
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H25N7O2/c1-22-15(7-8-18-22)14(10-25-2)19-16(24)13-9-23(21-20-13)12-5-3-11(17)4-6-12/h7-9,11-12,14H,3-6,10,17H2,1-2H3,(H,19,24)/t11-,12+,14?
• InChIKey: PUEDCZBIWWQPQJ-ONXXMXGDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.806448
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1567788
• LogD (pH = 7.4): -2.8686726
• Log P: -0.29176107
• 摩尔折射率: 115.3699 cm^3
• 极化性: 35.311752 Å^3
• 极化表面积: 112.88 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: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.04
• 极化表面积: 112.88 Å^2
• 可自由旋转的化学键: 6