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

• ChemBase编号: 775345
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)NC(c2cn(nc2)c2cc(OC)ccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1cnn(c1)c1cccc(c1)OC)C)C
• InChI: InChI=1S/C20H25N5O2/c1-5-9-24-13-19(15(3)23-24)20(26)22-14(2)16-11-21-25(12-16)17-7-6-8-18(10-17)27-4/h6-8,10-14H,5,9H2,1-4H3,(H,22,26)
• InChIKey: NCCVIUOAYMMXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.471304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.555153
• LogD (pH = 7.4): 2.5553157
• Log P: 2.555318
• 摩尔折射率: 116.6569 cm^3
• 极化性: 40.048855 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: 2.7
• LOG S: -4.18
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7