1-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 502879
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(nc(n1)C1CC1)CN1C(=O)CC(C1)c1ccccc1)c1c(cncc1)C
• Canonical SMILES: O=C1CC(CN1Cc1nc(nn1c1ccncc1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-12-23-10-9-19(15)27-20(24-22(25-27)17-7-8-17)14-26-13-18(11-21(26)28)16-5-3-2-4-6-16/h2-6,9-10,12,17-18H,7-8,11,13-14H2,1H3
• InChIKey: IUSWMUVVIGGBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-{[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-4-phenylpyrrolidin-2-one
• 别名: 1-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9570503
• LogD (pH = 7.4): 2.5200245
• Log P: 2.948511
• 摩尔折射率: 108.1045 cm^3
• 极化性: 41.38171 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5