3-(2-methoxyphenyl)-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 780350
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)CCc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N4O2/c1-12-18-17(20-19-12)14-7-5-11-21(14)16(22)10-9-13-6-3-4-8-15(13)23-2/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,18,19,20)
• InChIKey: CIAAAWDNWJYVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.336042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1404054
• LogD (pH = 7.4): 2.0948703
• Log P: 2.1410706
• 摩尔折射率: 88.7572 cm^3
• 极化性: 33.50499 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5