N-[(4-hydroxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 628467
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1cc(nn1C)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-15(2)19-11-20(24(3)23-19)21(27)25(14-17-5-4-10-22-12-17)13-16-6-8-18(26)9-7-16/h4-12,15,26H,13-14H2,1-3H3
• InChIKey: DCMYNSGEWCIKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-5-isopropyl-2-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(4-hydroxybenzyl)-3-isopropyl-1-methyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8493323
• LogD (pH = 7.4): 2.9171853
• Log P: 2.9217002
• 摩尔折射率: 116.5528 cm^3
• 极化性: 39.75108 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.8
• LOG S: -0.66
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6