1-(2-methoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 656443
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(ncc(c1)C(=O)NCc1cc(n[nH]1)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-28-20-10-6-5-9-19(20)26-14-16(12-23-26)21(27)22-13-17-11-18(25-24-17)15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,22,27)(H,24,25)
• InChIKey: FDEJVXTXYSPFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.226709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9573085
• LogD (pH = 7.4): 2.957441
• Log P: 2.9574432
• 摩尔折射率: 107.7997 cm^3
• 极化性: 41.962967 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.02
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6