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

• ChemBase编号: 788777
• 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](NCc2cnccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1cccnc1)C
• InChI: InChI=1S/C19H28N6O/c1-14(2)10-22-19(26)18-13-25(24-23-18)17-7-5-16(6-8-17)21-12-15-4-3-9-20-11-15/h3-4,9,11,13-14,16-17,21H,5-8,10,12H2,1-2H3,(H,22,26)/t16-,17+
• InChIKey: ADVPYGYPOAQEAA-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.725997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2256665
• LogD (pH = 7.4): -0.2591614
• Log P: 1.9697512
• 摩尔折射率: 112.2372 cm^3
• 极化性: 38.77376 Å^3
• 极化表面积: 84.73 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: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.86
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6