N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 657193
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(C(=O)NC(c2n(cnn2)CCOC)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1nncn1CCOC)C)C
• InChI: InChI=1S/C15H24N6O2/c1-5-6-21-9-13(11(2)19-21)15(22)17-12(3)14-18-16-10-20(14)7-8-23-4/h9-10,12H,5-8H2,1-4H3,(H,17,22)
• InChIKey: GIOMNHBOJLMFQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.421159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.049937375
• LogD (pH = 7.4): -0.049697984
• Log P: -0.04969456
• 摩尔折射率: 100.3453 cm^3
• 极化性: 32.589367 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.9
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 8