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

• ChemBase编号: 492140
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cn(nc1)C(C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)23-12-17(10-20-23)19(24)22(4)13-18-9-15-7-5-6-8-16(15)11-21(18)3/h5-8,10,12,14,18H,9,11,13H2,1-4H3
• InChIKey: FLYQLHYXFAUEQS-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-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-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): 0.23237772
• LogD (pH = 7.4): 1.905378
• Log P: 2.3152544
• 摩尔折射率: 108.6121 cm^3
• 极化性: 36.85501 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: 1.58
• LOG S: -2.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4