1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 787763
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H26N6OS/c19-12-5-7-13(8-6-12)24-11-15(22-23-24)18(25)20-10-9-17-21-14-3-1-2-4-16(14)26-17/h11-13H,1-10,19H2,(H,20,25)/t12-,13+
• InChIKey: WOGPRQWLUCEKSC-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-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): -1.0905447
• LogD (pH = 7.4): -0.8015392
• Log P: 1.7668827
• 摩尔折射率: 112.1066 cm^3
• 极化性: 38.444363 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: 1.54
• LOG S: -3.25
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5