N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 828148
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H25N7OS/c18-12-3-5-14(6-4-12)24-10-15(21-22-24)16(25)19-9-13-11-26-17(20-13)23-7-1-2-8-23/h10-12,14H,1-9,18H2,(H,19,25)/t12-,14+
• InChIKey: YLWSDRWVEHHPGF-XBXGTLAGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.555316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5793264
• LogD (pH = 7.4): -1.2898831
• Log P: 1.2458158
• 摩尔折射率: 112.0044 cm^3
• 极化性: 37.918324 Å^3
• 极化表面积: 101.96 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: -0.73
• LOG S: -2.62
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5