3-(3-methoxyphenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 737840
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11(7-14-8-12(2)21-22-14)20-18(24)16-10-19-23-17(16)13-5-4-6-15(9-13)25-3/h4-6,8-11H,7H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: NTEJGXDXXFLCGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.740716
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.78234
• LogD (pH = 7.4): 1.7817342
• Log P: 1.7837137
• 摩尔折射率: 97.0011 cm^3
• 极化性: 37.12763 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6