7-chloro-3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 700634
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cc2ccc(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C17H20ClN5O/c1-11(2)23-10-19-21-16(23)9-22(3)8-13-6-12-4-5-14(18)7-15(12)20-17(13)24/h4-7,10-11H,8-9H2,1-3H3,(H,20,24)
• InChIKey: RZMKJQHJMDPIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-1H-quinolin-2-one
• 别名: 7-chloro-3-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.278226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0685117
• LogD (pH = 7.4): 1.720702
• Log P: 1.7404898
• 摩尔折射率: 99.1173 cm^3
• 极化性: 36.05085 Å^3
• 极化表面积: 63.05 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: 2.98
• LOG S: -4.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5