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

• ChemBase编号: 743108
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(c2c(CNC(=O)CCc3cn(nc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-26-15-17(13-25-26)8-9-21(28)24-14-19-7-4-11-23-22(19)27-12-10-18-5-2-3-6-20(18)16-27/h2-7,11,13,15H,8-10,12,14,16H2,1H3,(H,24,28)
• InChIKey: JMGLINLTURCJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2115066
• LogD (pH = 7.4): 2.852078
• Log P: 2.87382
• 摩尔折射率: 122.7089 cm^3
• 极化性: 41.609863 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6