1-(2-cyclohexylethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 351395
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H26N6O/c25-18(19-11-16-14-7-4-8-15(14)20-21-16)17-12-24(23-22-17)10-9-13-5-2-1-3-6-13/h12-13H,1-11H2,(H,19,25)(H,20,21)
• InChIKey: TWAZPWBLIHNJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5460825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.84309
• LogD (pH = 7.4): 2.8431742
• Log P: 2.843203
• 摩尔折射率: 108.035 cm^3
• 极化性: 35.93394 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.52
• LOG S: -5.57
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6