N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 492416
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C(N1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H28N4O/c1-15(25-12-11-16-7-3-4-8-17(16)13-25)21(26)24(2)14-20-18-9-5-6-10-19(18)22-23-20/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,22,23)
• InChIKey: WDFGEJKIJRRAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.421133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1794263
• LogD (pH = 7.4): 2.7187438
• Log P: 2.968165
• 摩尔折射率: 105.3959 cm^3
• 极化性: 39.866344 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4