N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 601288
• 分子式: C16H20N10O
• 平均质量: 368.3964
• 单一同位素质量: 368.18215531
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(n[nH]1)c1nccnc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C16H20N10O/c17-10-1-3-11(4-2-10)26-9-13(22-25-26)16(27)20-8-14-21-15(24-23-14)12-7-18-5-6-19-12/h5-7,9-11H,1-4,8,17H2,(H,20,27)(H,21,23,24)/t10-,11+
• InChIKey: HWGXSBBHMYJRNQ-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.243644
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.8888485
• LogD (pH = 7.4): -3.105031
• Log P: -2.3322887
• 摩尔折射率: 118.7891 cm^3
• 极化性: 36.800694 Å^3
• 极化表面积: 153.18 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: 8
• 质子供体: 3
• Log P: -1.37
• LOG S: -2.03
• 极化表面积: 153.18 Å^2
• 可自由旋转的化学键: 5