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

• ChemBase编号: 318812
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(c1cc(c2cn(nc2)CC)nc2c1cccc2)N1C(CN(CCC1)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCN(CC1C)C
• InChI: InChI=1S/C22H27N5O/c1-4-26-15-17(13-23-26)21-12-19(18-8-5-6-9-20(18)24-21)22(28)27-11-7-10-25(3)14-16(27)2/h5-6,8-9,12-13,15-16H,4,7,10-11,14H2,1-3H3
• InChIKey: CIFCFQPTSPPKCS-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)quinoline
• IUPAC传统名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-ethylpyrazol-4-yl)quinoline
• 别名: 4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-2-(1-ethyl-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): -0.11033622
• LogD (pH = 7.4): 1.6631888
• Log P: 2.570291
• 摩尔折射率: 122.6016 cm^3
• 极化性: 44.888977 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: 2.72
• LOG S: -4.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3