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

• ChemBase编号: 856110
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(c2c(CNC(=O)C(Cn3nccc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(Cn1cccn1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-17(15-27-12-5-11-25-27)22(28)24-14-19-8-4-10-23-21(19)26-13-9-18-6-2-3-7-20(18)16-26/h2-8,10-12,17H,9,13-16H2,1H3,(H,24,28)
• InChIKey: IPYQYGWGKNTBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3871417
• LogD (pH = 7.4): 3.027743
• Log P: 3.0494854
• 摩尔折射率: 122.1588 cm^3
• 极化性: 41.692333 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: 3.0
• LOG S: -5.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6