[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 842280
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C18H21ClN4O/c1-12-15(18(19)23(3)21-12)11-22(2)10-13-7-8-16(24-4)17-14(13)6-5-9-20-17/h5-9H,10-11H2,1-4H3
• InChIKey: NBKZBIUMLQTYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7673979
• LogD (pH = 7.4): 2.2850547
• Log P: 2.5173848
• 摩尔折射率: 107.8986 cm^3
• 极化性: 38.336937 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.43
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5