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

• ChemBase编号: 560483
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COCC(N(C(=O)c1[nH]nc(c1)c1ccccc1OC)C)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-24(18(13-26-2)15-9-6-7-11-21-15)20(25)17-12-16(22-23-17)14-8-4-5-10-19(14)27-3/h4-12,18H,13H2,1-3H3,(H,22,23)
• InChIKey: CJBOKAIDNUBMEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.15
• 极化表面积: 80.34 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.146468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1116312
• LogD (pH = 7.4): 2.1163964
• Log P: 2.1240811
• 摩尔折射率: 102.4444 cm^3
• 极化性: 40.195766 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7