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

• ChemBase编号: 711634
• 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)c1cc(OC)ccc1)C(=O)NCCCn1ncc(c1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H21N5O2/c1-13-11-20-23(12-13)8-4-7-19-18(24)17-10-16(21-22-17)14-5-3-6-15(9-14)25-2/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: JDQGYYFGAFMNTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.36137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.949914
• LogD (pH = 7.4): 1.9455068
• Log P: 1.9501138
• 摩尔折射率: 107.7244 cm^3
• 极化性: 37.131557 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7