N-[2-(1-ethyl-1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 609659
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nn(cc1)CC)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-2-26-12-9-19(24-26)21(28)25-11-8-15-6-7-17(13-16(15)14-25)23-20(27)18-5-3-4-10-22-18/h3-7,9-10,12-13H,2,8,11,14H2,1H3,(H,23,27)
• InChIKey: FLYUIRUDWAHIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1-ethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.674945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4661756
• LogD (pH = 7.4): 2.4661787
• Log P: 2.4661808
• 摩尔折射率: 119.1366 cm^3
• 极化性: 39.689514 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4