N-methyl-5-phenyl-N-(quinolin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 432461
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1ccnc2c1cccc2)C)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C21H18N4O/c1-25(14-16-11-12-22-18-10-6-5-9-17(16)18)21(26)20-13-19(23-24-20)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,23,24)
• InChIKey: DGYCYEHSXYCFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-(quinolin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-phenyl-N-(quinolin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-phenyl-N-(quinolin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.039818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.379012
• LogD (pH = 7.4): 3.409243
• Log P: 3.410627
• 摩尔折射率: 101.7928 cm^3
• 极化性: 40.890804 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4