N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 418212
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H24N6O/c1-12(2)22-10-13(8-19-22)16(23)17-9-15-20-18-11-21(15)14-6-4-3-5-7-14/h8,10-12,14H,3-7,9H2,1-2H3,(H,17,23)
• InChIKey: WDDXREZHDNCDLB-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]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.227515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99034566
• LogD (pH = 7.4): 0.99046755
• Log P: 0.9904697
• 摩尔折射率: 101.1254 cm^3
• 极化性: 33.057514 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.77
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5