4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline

• ChemBase编号: 671001
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CC)c1)cc(cc2)C)N1C(CN(CCC1)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCCN(CC1C)C
• InChI: InChI=1S/C23H29N5O/c1-5-27-15-18(13-24-27)21-12-20(19-8-7-16(2)11-22(19)25-21)23(29)28-10-6-9-26(4)14-17(28)3/h7-8,11-13,15,17H,5-6,9-10,14H2,1-4H3
• InChIKey: JJBDQRGHQXTQFX-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-ethyl-1H-pyrazol-4-yl)-7-methylquinoline
• IUPAC传统名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-ethylpyrazol-4-yl)-7-methylquinoline
• 别名: 4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39588347
• LogD (pH = 7.4): 2.1692011
• Log P: 3.0837123
• 摩尔折射率: 127.6428 cm^3
• 极化性: 46.65337 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.22
• LOG S: -4.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3