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

• ChemBase编号: 443895
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H26N6O/c1-12-20-13(2)23(22-12)10-6-9-18-17(24)15-11-19-21-16(15)14-7-4-3-5-8-14/h11,14H,3-10H2,1-2H3,(H,18,24)(H,19,21)
• InChIKey: VPPSOKNQXYFKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.341031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7569183
• LogD (pH = 7.4): 1.757478
• Log P: 1.7579844
• 摩尔折射率: 105.6112 cm^3
• 极化性: 34.809845 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6