N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 758459
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1cn(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1cnn(c1)c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C20H25N5O2/c1-5-6-16-11-19(24(3)23-16)20(26)22-14(2)15-12-21-25(13-15)17-7-9-18(27-4)10-8-17/h7-14H,5-6H2,1-4H3,(H,22,26)
• InChIKey: YXWVMPGTZMMRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7409718
• LogD (pH = 7.4): 2.741092
• Log P: 2.7410934
• 摩尔折射率: 116.4897 cm^3
• 极化性: 40.046337 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.91
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7