8-methoxy-2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}quinoline

• ChemBase编号: 678935
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2nc3c(OC)cccc3cc2)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H21N5O/c1-12-19-18(22-21-12)15-6-4-10-23(15)11-14-9-8-13-5-3-7-16(24-2)17(13)20-14/h3,5,7-9,15H,4,6,10-11H2,1-2H3,(H,19,21,22)
• InChIKey: GVCFNKDDEZADQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-methoxy-2-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}quinoline
• 别名: 8-methoxy-2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 8.35892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.219489
• LogD (pH = 7.4): 2.587916
• Log P: 2.6408045
• 摩尔折射率: 93.1748 cm^3
• 极化性: 36.754612 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.22
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4