N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 425533
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C18H27N7O/c1-13-3-8-17(22-11-13)20-9-2-10-21-18(26)16-12-25(24-23-16)15-6-4-14(19)5-7-15/h3,8,11-12,14-15H,2,4-7,9-10,19H2,1H3,(H,20,22)(H,21,26)/t14-,15+
• InChIKey: RVVVTDHHMBILQX-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747396
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2364075
• LogD (pH = 7.4): -1.8759472
• Log P: 0.84008384
• 摩尔折射率: 113.6087 cm^3
• 极化性: 38.011578 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.38
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 7