N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 763769
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H27N7O/c1-11-15(12(2)21-20-11)4-3-9-19-17(25)16-10-24(23-22-16)14-7-5-13(18)6-8-14/h10,13-14H,3-9,18H2,1-2H3,(H,19,25)(H,20,21)/t13-,14+
• InChIKey: XBLIVRYLPSWGSV-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747694
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1524258
• LogD (pH = 7.4): -1.8608268
• Log P: 0.7083173
• 摩尔折射率: 108.6599 cm^3
• 极化性: 36.347332 Å^3
• 极化表面积: 114.51 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: 5
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.29
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6