N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 526679
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(CN(C(=O)c2cc(Cn3nccc3)ccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C23H26N4O/c1-25-16-21-9-4-3-8-19(21)14-22(25)17-26(2)23(28)20-10-5-7-18(13-20)15-27-12-6-11-24-27/h3-13,22H,14-17H2,1-2H3
• InChIKey: ATYSJHHUGCEZKW-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-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0750823
• LogD (pH = 7.4): 2.7834125
• Log P: 3.2663445
• 摩尔折射率: 124.0573 cm^3
• 极化性: 42.767876 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5