(isoquinolin-5-ylmethyl)(methyl)[(1-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 636298
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: n1(c(ccn1)CN(Cc1c2c(cncc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccnn1c1ccccc1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H20N4/c1-24(15-18-7-5-6-17-14-22-12-11-21(17)18)16-20-10-13-23-25(20)19-8-3-2-4-9-19/h2-14H,15-16H2,1H3
• InChIKey: HJZFUMKMJZNPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)[(1-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)[(2-phenylpyrazol-3-yl)methyl]amine
• 别名: (5-isoquinolinylmethyl)methyl[(1-phenyl-1H-pyrazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84163
• LogD (pH = 7.4): 2.683513
• Log P: 3.4167397
• 摩尔折射率: 101.7458 cm^3
• 极化性: 40.801804 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.56
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5