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

• ChemBase编号: 703256
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)CCn1cccn1
• InChI: InChI=1S/C16H25N7O/c1-2-21(10-11-22-9-3-8-18-22)16(24)15-12-23(20-19-15)14-6-4-13(17)5-7-14/h3,8-9,12-14H,2,4-7,10-11,17H2,1H3/t13-,14+
• InChIKey: AUEAYMUOQILBLX-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4319034
• LogD (pH = 7.4): -2.1450202
• Log P: 0.59613186
• 摩尔折射率: 113.9004 cm^3
• 极化性: 34.668186 Å^3
• 极化表面积: 94.86 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: 1
• Log P: -0.97
• LOG S: -2.1
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6