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

• ChemBase编号: 825366
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16-12-17(2)27(25-16)15-21(28)24-13-19-8-5-10-23-22(19)26-11-9-18-6-3-4-7-20(18)14-26/h3-8,10,12H,9,11,13-15H2,1-2H3,(H,24,28)
• InChIKey: HUNUYXGEQPEPQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.935694
• LogD (pH = 7.4): 2.5786457
• Log P: 2.6004179
• 摩尔折射率: 122.6261 cm^3
• 极化性: 41.53202 Å^3
• 极化表面积: 63.05 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: 3.05
• LOG S: -5.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5