3-(2-methoxyphenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 723448
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)24-12-14(10-20-24)11-23(3)19(25)17-9-16(21-22-17)15-7-5-6-8-18(15)26-4/h5-10,12-13H,11H2,1-4H3,(H,21,22)
• InChIKey: VNYLEIOPGYKTEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2963703
• LogD (pH = 7.4): 2.2891426
• Log P: 2.2965438
• 摩尔折射率: 112.4055 cm^3
• 极化性: 38.97062 Å^3
• 极化表面积: 76.04 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: 0.51
• LOG S: -2.21
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6