4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 598028
• 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)C(C)C)nc2c1cccc2)N1C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H29N5O/c1-16(2)28-15-18(13-24-28)22-12-20(19-8-5-6-9-21(19)25-22)23(29)27-11-7-10-26(4)14-17(27)3/h5-6,8-9,12-13,15-17H,7,10-11,14H2,1-4H3
• InChIKey: YMAVUZXQIDMZFV-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-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-isopropylpyrazol-4-yl)quinoline
• 别名: 4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-2-(1-isopropyl-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): 0.30625287
• LogD (pH = 7.4): 2.079776
• Log P: 2.986866
• 摩尔折射率: 127.0204 cm^3
• 极化性: 46.735245 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: 3.03
• LOG S: -4.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3