3-cyclopropyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 785895
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(n[nH]1)C1CC1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-12-6-4-5-7-19(12)25-14(3)16(11-21-25)13(2)22-20(26)18-10-17(23-24-18)15-8-9-15/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: QVFJOHWAOHGFBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7085905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1225512
• LogD (pH = 7.4): 3.1206841
• Log P: 3.1227632
• 摩尔折射率: 103.1727 cm^3
• 极化性: 38.56715 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -6.48
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5