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

• ChemBase编号: 462979
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H19N5O3/c1-24-10-13-7-12(19-20-13)9-18-17(23)16-8-15(21-22-16)11-3-5-14(25-2)6-4-11/h3-8H,9-10H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: UPHLIPICFUILML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.451815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0529509
• LogD (pH = 7.4): 1.0493144
• Log P: 1.0530586
• 摩尔折射率: 94.0478 cm^3
• 极化性: 36.058308 Å^3
• 极化表面积: 104.92 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: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.07
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 7