N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 569972
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-15(12(2)20-19-11)8-9-23(3)18(25)17-10-16(21-22-17)13-4-6-14(24)7-5-13/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: GZAGYVQZZCFCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(4-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.137295
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8696704
• LogD (pH = 7.4): 1.8653536
• Log P: 1.8731835
• 摩尔折射率: 98.036 cm^3
• 极化性: 36.973324 Å^3
• 极化表面积: 97.9 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: 4
• 质子供体: 3
• Log P: 0.68
• LOG S: -1.68
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5