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

• ChemBase编号: 562569
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H22N4O2/c1-4-14-8-9-16(21-12-14)13-24(2)20(25)19-11-18(22-23-19)15-6-5-7-17(10-15)26-3/h5-12H,4,13H2,1-3H3,(H,22,23)
• InChIKey: VTCFVQIBQNZJDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.329263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8681805
• LogD (pH = 7.4): 2.9114807
• Log P: 2.9170904
• 摩尔折射率: 101.2978 cm^3
• 极化性: 39.428474 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.28
• LOG S: -1.55
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6