7-chloro-2-methyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 462216
• 分子式: C18H17ClN6O2
• 平均质量: 384.81958
• 单一同位素质量: 384.11015149
• SMILES: c1(C(=O)N2CCN(C(=O)c3c4c(nc(c3)C)cc(cc4)Cl)CC2)nc[nH]n1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1)C
• InChI: InChI=1S/C18H17ClN6O2/c1-11-8-14(13-3-2-12(19)9-15(13)22-11)17(26)24-4-6-25(7-5-24)18(27)16-20-10-21-23-16/h2-3,8-10H,4-7H2,1H3,(H,20,21,23)
• InChIKey: WFUPQFHSWJDUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 7-chloro-2-methyl-4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]quinoline
• 别名: 7-chloro-2-methyl-4-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 8.2262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3427507
• LogD (pH = 7.4): 1.284909
• Log P: 1.3441179
• 摩尔折射率: 101.7616 cm^3
• 极化性: 38.463337 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.58
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2