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

• ChemBase编号: 770904
• 分子式: C17H19ClN4
• 平均质量: 314.81256
• 单一同位素质量: 314.12982431
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H19ClN4/c1-12-16(17(18)22(3)20-12)11-21(2)10-14-6-4-5-13-9-19-8-7-15(13)14/h4-9H,10-11H2,1-3H3
• InChIKey: PNQMQVSIGSUTRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43633774
• LogD (pH = 7.4): 2.0455253
• Log P: 2.2892056
• 摩尔折射率: 101.8074 cm^3
• 极化性: 35.82161 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.78
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4