4-(4-ethyl-1,4-diazepane-1-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 579753
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2CCN(CCC2)CC)c2c(nc(c3c[nH]nc3)c1)c(ccc2)C
• Canonical SMILES: CCN1CCCN(CC1)C(=O)c1cc(nc2c1cccc2C)c1cn[nH]c1
• InChI: InChI=1S/C21H25N5O/c1-3-25-8-5-9-26(11-10-25)21(27)18-12-19(16-13-22-23-14-16)24-20-15(2)6-4-7-17(18)20/h4,6-7,12-14H,3,5,8-11H2,1-2H3,(H,22,23)
• InChIKey: UZZGTDOYWSIYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1,4-diazepane-1-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(4-ethyl-1,4-diazepane-1-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline
• 别名: 4-[(4-ethyl-1,4-diazepan-1-yl)carbonyl]-8-methyl-2-(1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.384187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11156466
• LogD (pH = 7.4): 1.6625357
• Log P: 2.5434613
• 摩尔折射率: 108.008 cm^3
• 极化性: 43.04551 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.26
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3