3-phenyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 613647
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccccc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C24H22N4O/c29-24(22-17-26-27-23(22)20-11-5-2-6-12-20)28(18-21-13-7-8-15-25-21)16-14-19-9-3-1-4-10-19/h1-13,15,17H,14,16,18H2,(H,26,27)
• InChIKey: DJBACYRNOOTIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-phenyl-N-(2-phenylethyl)-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.774318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.192202
• LogD (pH = 7.4): 4.209495
• Log P: 4.2099047
• 摩尔折射率: 114.6825 cm^3
• 极化性: 44.787098 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7