2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 353128
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-21(16(3)26)15(2)25(22-14)13-20(27)24(5)12-19-10-17-8-6-7-9-18(17)11-23(19)4/h6-9,19H,10-13H2,1-5H3
• InChIKey: UHDBAEZFAKMADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33591586
• LogD (pH = 7.4): 1.0810024
• Log P: 1.2508509
• 摩尔折射率: 118.4171 cm^3
• 极化性: 40.728947 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5