N-[phenyl(pyridin-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 719377
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(C(=O)NC(c2ccncc2)c2ccccc2)ccn1C(C)C
• Canonical SMILES: O=C(c1ccn(n1)C(C)C)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-14(2)23-13-10-17(22-23)19(24)21-18(15-6-4-3-5-7-15)16-8-11-20-12-9-16/h3-14,18H,1-2H3,(H,21,24)
• InChIKey: GYFLJCNDYFVBSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.819414
• LogD (pH = 7.4): 2.9241338
• Log P: 2.9256964
• 摩尔折射率: 104.4704 cm^3
• 极化性: 35.545444 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.12
• LOG S: -2.05
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5