3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 491240
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(ncc(c1)CN(C(=O)CCc1c([nH]nc1C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-19(15(2)23-22-14)8-9-20(26)24(3)12-16-11-21-25(13-16)17-6-5-7-18(10-17)27-4/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,22,23)
• InChIKey: YOFYRUDBOVHDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpropanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9802501
• LogD (pH = 7.4): 1.9836644
• Log P: 1.9837081
• 摩尔折射率: 106.4483 cm^3
• 极化性: 40.25992 Å^3
• 极化表面积: 76.04 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: 1.78
• LOG S: -3.4
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7