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

• ChemBase编号: 612067
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cn(nc1)c1ccccc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-24-14-18-9-7-6-8-17(18)12-21(24)16-25(2)22(27)19-13-23-26(15-19)20-10-4-3-5-11-20/h3-11,13,15,21H,12,14,16H2,1-2H3
• InChIKey: SGPUNYJKLDLLEJ-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]-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1329885
• LogD (pH = 7.4): 2.8001282
• Log P: 3.19983
• 摩尔折射率: 108.903 cm^3
• 极化性: 41.702477 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.65
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4