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

• ChemBase编号: 744947
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H17N5O/c23-17(15-10-14(20-21-15)12-6-7-12)18-11-13-4-1-2-5-16(13)22-9-3-8-19-22/h1-5,8-10,12H,6-7,11H2,(H,18,23)(H,20,21)
• InChIKey: ZULFFFINPSJECR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9930301
• LogD (pH = 7.4): 1.9911423
• Log P: 1.9932053
• 摩尔折射率: 88.563 cm^3
• 极化性: 33.200264 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.92
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5