N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 571250
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H22N6O/c23-16(15-12-7-4-8-13(12)19-21-15)17-9-14-20-18-10-22(14)11-5-2-1-3-6-11/h10-11H,1-9H2,(H,17,23)(H,19,21)
• InChIKey: QPXWMPUKHQUSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.003057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2509242
• LogD (pH = 7.4): 1.2510377
• Log P: 1.2510402
• 摩尔折射率: 89.2827 cm^3
• 极化性: 32.2697 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.28
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4