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

• ChemBase编号: 685381
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C18H19N5O/c1-22(18(24)16-11-15(20-21-16)13-7-8-13)12-14-5-2-3-6-17(14)23-10-4-9-19-23/h2-6,9-11,13H,7-8,12H2,1H3,(H,20,21)
• InChIKey: HOOCHZDFEOXEBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2167075
• LogD (pH = 7.4): 2.2146935
• Log P: 2.2168813
• 摩尔折射率: 93.4597 cm^3
• 极化性: 35.041306 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5