N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 732245
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(C(=O)NC(c2n(cnn2)C2CCCC2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C17H26N6O/c1-4-9-23-13(3)15(10-19-23)17(24)20-12(2)16-21-18-11-22(16)14-7-5-6-8-14/h10-12,14H,4-9H2,1-3H3,(H,20,24)
• InChIKey: FWSMHYROENIJSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4200244
• LogD (pH = 7.4): 1.4201719
• Log P: 1.420174
• 摩尔折射率: 106.2732 cm^3
• 极化性: 34.816124 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.91
• LOG S: -3.24
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6