4,6-dimethyl-3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 837605
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(nc(n1)C(C)C)CC1C(=O)Nc2c1c(cc(c2)C)C)c1ncccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2Cc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C21H23N5O/c1-12(2)20-24-18(26(25-20)17-7-5-6-8-22-17)11-15-19-14(4)9-13(3)10-16(19)23-21(15)27/h5-10,12,15H,11H2,1-4H3,(H,23,27)
• InChIKey: PYPWDUXRNCXHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-4,6-dimethyl-1,3-dihydroindol-2-one
• 别名: 3-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 13.031748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.633491
• LogD (pH = 7.4): 4.6335354
• Log P: 4.6335373
• 摩尔折射率: 107.8814 cm^3
• 极化性: 39.510933 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4