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

• ChemBase编号: 336190
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(CN(C(=O)CCCc2c[nH]nc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H26N4O/c1-22-13-17-8-4-3-7-16(17)10-18(22)14-23(2)19(24)9-5-6-15-11-20-21-12-15/h3-4,7-8,11-12,18H,5-6,9-10,13-14H2,1-2H3,(H,20,21)
• InChIKey: IYBJOEGKPJXQAE-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-4-yl)butanamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.045344356
• LogD (pH = 7.4): 1.6977389
• Log P: 2.2874982
• 摩尔折射率: 97.4821 cm^3
• 极化性: 37.14861 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6