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

• ChemBase编号: 492287
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H26N4O/c1-16-8-10-17(11-9-16)21-13-22(25-24-21)23(28)27(3)15-20-12-18-6-4-5-7-19(18)14-26(20)2/h4-11,13,20H,12,14-15H2,1-3H3,(H,24,25)
• InChIKey: ZNZIYGDBSMJPPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.420069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7996111
• LogD (pH = 7.4): 3.4693806
• Log P: 3.7301984
• 摩尔折射率: 113.9116 cm^3
• 极化性: 44.168564 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: 2.6
• LOG S: -4.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4