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

• ChemBase编号: 684540
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)NC(c2ncccc2)c2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-14(2)23-13-16(12-21-23)19(24)22-18(15-8-4-3-5-9-15)17-10-6-7-11-20-17/h3-14,18H,1-2H3,(H,22,24)
• InChIKey: ODHUCKKFKOFCFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.325836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7674627
• LogD (pH = 7.4): 2.77343
• Log P: 2.773507
• 摩尔折射率: 104.3953 cm^3
• 极化性: 35.542442 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: 2.74
• LOG S: -2.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5