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

• ChemBase编号: 448696
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C17H19N5O3/c1-24-10-13-7-12(20-21-13)8-18-17(23)15-9-19-22-16(15)11-4-3-5-14(6-11)25-2/h3-7,9H,8,10H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: AHCNEFWEFPKZEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.721876
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1329695
• LogD (pH = 7.4): 1.1310074
• Log P: 1.1330575
• 摩尔折射率: 94.1703 cm^3
• 极化性: 36.061478 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: 0.68
• LOG S: -2.27
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 7