5-cyclopropyl-N-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 461338
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)C1CC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c24-19(17-12-16(22-23-17)13-6-7-13)21-18(14-4-2-1-3-5-14)15-8-10-20-11-9-15/h1-5,8-13,18H,6-7H2,(H,21,24)(H,22,23)
• InChIKey: ZBVWCKQSPLELFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-cyclopropyl-N-[phenyl(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.32523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5456333
• LogD (pH = 7.4): 2.6454213
• Log P: 2.651968
• 摩尔折射率: 92.4301 cm^3
• 极化性: 34.81665 Å^3
• 极化表面积: 70.67 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: 2.11
• LOG S: -2.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5