N-(1-{2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

• ChemBase编号: 853392
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)N1CCC(C1)c1cccc(c1OC)OC
• InChI: InChI=1S/C26H30N4O5/c1-33-22-9-5-4-7-18(22)13-24(31)28-20-14-27-30(16-20)17-25(32)29-12-11-19(15-29)21-8-6-10-23(34-2)26(21)35-3/h4-10,14,16,19H,11-13,15,17H2,1-3H3,(H,28,31)
• InChIKey: STYDILGMPPYOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• IUPAC传统名: N-(1-{2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• 别名: N-(1-{2-[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.703778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.023092
• LogD (pH = 7.4): 2.0230887
• Log P: 2.0231094
• 摩尔折射率: 143.7437 cm^3
• 极化性: 50.30787 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.34
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 6