N-cyclopropyl-1-[(1s,4s)-4-[(1,3-benzothiazol-2-ylmethyl)amino]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 427114
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2nc3c(s2)cccc3)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1nc2c(s1)cccc2)NC1CC1
• InChI: InChI=1S/C20H24N6OS/c27-20(22-14-5-6-14)17-12-26(25-24-17)15-9-7-13(8-10-15)21-11-19-23-16-3-1-2-4-18(16)28-19/h1-4,12-15,21H,5-11H2,(H,22,27)/t13-,15+
• InChIKey: RNLIFVVYPIABRF-OTVXOJSOSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-[(1,3-benzothiazol-2-ylmethyl)amino]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-[(1,3-benzothiazol-2-ylmethyl)amino]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(1,3-benzothiazol-2-ylmethyl)amino]cyclohexyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27948898
• LogD (pH = 7.4): 1.3377917
• Log P: 2.6220775
• 摩尔折射率: 118.2588 cm^3
• 极化性: 42.40005 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.81
• LOG S: -4.88
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6