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

• ChemBase编号: 718791
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H28N6O/c1-14(24(2)16-6-4-3-5-7-16)12-21-19(26)18-13-25(23-22-18)17-10-8-15(20)9-11-17/h3-7,13-15,17H,8-12,20H2,1-2H3,(H,21,26)/t14?,15-,17+
• InChIKey: JQSAIPOSAGCBNY-YHKVIRHGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95909464
• LogD (pH = 7.4): -0.62776923
• Log P: 1.93917
• 摩尔折射率: 114.1991 cm^3
• 极化性: 38.973103 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.76
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6