[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 818258
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: N1(c2c(CNCc3c(n(nc3)C)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Cn1ncc(c1C)CNCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5/c1-16-20(14-24-25(16)2)13-22-12-18-8-5-10-23-21(18)26-11-9-17-6-3-4-7-19(17)15-26/h3-8,10,14,22H,9,11-13,15H2,1-2H3
• InChIKey: CTLWDPPBQWGHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}[(1,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6933887
• LogD (pH = 7.4): 2.4626517
• Log P: 3.1326797
• 摩尔折射率: 118.4791 cm^3
• 极化性: 40.021088 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 2.27
• LOG S: -4.68
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5