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

• ChemBase编号: 530209
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(CN(C(=O)c2ccc(c3n[nH]cc3)cc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(cc1)c1cc[nH]n1)C
• InChI: InChI=1S/C22H24N4O/c1-25-14-19-6-4-3-5-18(19)13-20(25)15-26(2)22(27)17-9-7-16(8-10-17)21-11-12-23-24-21/h3-12,20H,13-15H2,1-2H3,(H,23,24)
• InChIKey: MMRYBCYRDJHGPK-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]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2870513
• LogD (pH = 7.4): 2.9873052
• Log P: 3.451271
• 摩尔折射率: 108.9929 cm^3
• 极化性: 42.394543 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: 2.23
• LOG S: -3.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4