4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 726779
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: n1(c(nc(n1)C1CC1)C1CN(C(=O)C1)CC=C)c1cc(ccc1OC)Cl
• Canonical SMILES: C=CCN1CC(CC1=O)c1nc(nn1c1cc(Cl)ccc1OC)C1CC1
• InChI: InChI=1S/C19H21ClN4O2/c1-3-8-23-11-13(9-17(23)25)19-21-18(12-4-5-12)22-24(19)15-10-14(20)6-7-16(15)26-2/h3,6-7,10,12-13H,1,4-5,8-9,11H2,2H3
• InChIKey: OAVCIDJXIVFERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1278062
• LogD (pH = 7.4): 3.1278234
• Log P: 3.1278236
• 摩尔折射率: 101.0856 cm^3
• 极化性: 38.765144 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.99
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6