4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 406806
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: C(=O)(c1cc(c2cn(nc2)CCC)nc2c1cccc2)N1C(CN(CCC1)C)C
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCN(CC1C)C
• InChI: InChI=1S/C23H29N5O/c1-4-10-27-16-18(14-24-27)22-13-20(19-8-5-6-9-21(19)25-22)23(29)28-12-7-11-26(3)15-17(28)2/h5-6,8-9,13-14,16-17H,4,7,10-12,15H2,1-3H3
• InChIKey: UELASMAQBYHGTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41218695
• LogD (pH = 7.4): 2.1857119
• Log P: 3.0928133
• 摩尔折射率: 127.1256 cm^3
• 极化性: 46.73537 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4