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

• ChemBase编号: 463905
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(C(=O)N2CCN(CCC2)C)c2c(nc(c3cn(nc3)CCC)c1)c(ccc2)C
• Canonical SMILES: CCCn1ncc(c1)c1cc(C(=O)N2CCCN(CC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H29N5O/c1-4-9-28-16-18(15-24-28)21-14-20(19-8-5-7-17(2)22(19)25-21)23(29)27-11-6-10-26(3)12-13-27/h5,7-8,14-16H,4,6,9-13H2,1-3H3
• InChIKey: WIOPCAFRLXCXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 8-methyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1-propylpyrazol-4-yl)quinoline
• 别名: 8-methyl-4-[(4-methyl-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): 0.77050614
• LogD (pH = 7.4): 2.5284572
• Log P: 3.1896596
• 摩尔折射率: 127.748 cm^3
• 极化性: 46.654446 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: 3.23
• LOG S: -4.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4