N-(1-hydroxybutan-2-yl)-1-methyl-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 608276
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N(Cc1ccncc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc(n(n1)C)c1ccccc1)Cc1ccncc1)CO
• InChI: InChI=1S/C21H24N4O2/c1-3-18(15-26)25(14-16-9-11-22-12-10-16)21(27)19-13-20(24(2)23-19)17-7-5-4-6-8-17/h4-13,18,26H,3,14-15H2,1-2H3
• InChIKey: WKQTVZSFEMDRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1-methyl-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-1-methyl-5-phenyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1-methyl-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0936775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.298373
• LogD (pH = 7.4): 2.4063518
• Log P: 2.4079711
• 摩尔折射率: 116.1657 cm^3
• 极化性: 41.20545 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.21
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7