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

• ChemBase编号: 415821
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H24N6OS/c1-11-15(24-10-18-11)7-8-21(2)16(23)14-9-22(20-19-14)13-5-3-12(17)4-6-13/h9-10,12-13H,3-8,17H2,1-2H3/t12-,13+
• InChIKey: AGSPVNMOEWMGMK-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): -2.0827506
• LogD (pH = 7.4): -1.7956749
• Log P: 0.9454797
• 摩尔折射率: 105.2214 cm^3
• 极化性: 35.572823 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -0.89
• LOG S: -2.29
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5