N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 532029
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCC(c1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)C(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)O
• InChI: InChI=1S/C18H25N5O3/c1-26-15-4-2-3-12(9-15)17(24)10-20-18(25)16-11-23(22-21-16)14-7-5-13(19)6-8-14/h2-4,9,11,13-14,17,24H,5-8,10,19H2,1H3,(H,20,25)/t13-,14+,17?
• InChIKey: KOTWJPYKTVAYHA-VMZNBEPHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710102
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3053288
• LogD (pH = 7.4): -2.0169997
• Log P: 0.5464818
• 摩尔折射率: 108.301 cm^3
• 极化性: 37.313736 Å^3
• 极化表面积: 115.29 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: 3
• Log P: -0.25
• LOG S: -2.92
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 6