1-[(3-chlorophenyl)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 382272
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-12-3-1-2-11(8-12)9-21-10-15(19-20-21)16(23)18-13-4-6-14(22)7-5-13/h1-3,8,10,13-14,22H,4-7,9H2,(H,18,23)/t13-,14-
• InChIKey: BRRJXXUVFNTGGE-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.833632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2214663
• LogD (pH = 7.4): 2.2214522
• Log P: 2.2214665
• 摩尔折射率: 99.0226 cm^3
• 极化性: 33.322887 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.59
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4