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

• ChemBase编号: 385898
• 分子式: C15H21ClN6OS
• 平均质量: 368.88484
• 单一同位素质量: 368.118608
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H21ClN6OS/c1-9-14(16)24-13(19-9)6-7-18-15(23)12-8-22(21-20-12)11-4-2-10(17)3-5-11/h8,10-11H,2-7,17H2,1H3,(H,18,23)/t10-,11+
• InChIKey: FWLZBWJUIHAFLL-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.742799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6469698
• LogD (pH = 7.4): -1.3587282
• Log P: 1.2096839
• 摩尔折射率: 103.6663 cm^3
• 极化性: 35.736492 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 0.91
• LOG S: -2.67
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5