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

• ChemBase编号: 649416
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(c2c(CNC(=O)C(n3nccc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c1-16(26-12-5-11-24-26)21(27)23-14-18-8-4-10-22-20(18)25-13-9-17-6-2-3-7-19(17)15-25/h2-8,10-12,16H,9,13-15H2,1H3,(H,23,27)
• InChIKey: DKHZUKFGTQEQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.17594
• LogD (pH = 7.4): 2.8165088
• Log P: 2.8382506
• 摩尔折射率: 117.3788 cm^3
• 极化性: 39.84949 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: 2.82
• LOG S: -5.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5