3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 482331
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O/c1-14-11-18(24-23-14)20(26)22-12-16-7-4-9-21-19(16)25-10-8-15-5-2-3-6-17(15)13-25/h2-7,9,11H,8,10,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KLEDBKZVGQHBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.872065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7144357
• LogD (pH = 7.4): 2.3536155
• Log P: 2.3767812
• 摩尔折射率: 103.3095 cm^3
• 极化性: 37.71904 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4