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

• ChemBase编号: 547960
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(N1Cc2c(CC1)cccc2)C)CCO
• Canonical SMILES: OCCN(C(=O)C(N1CCc2c(C1)cccc2)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-20(16(2)23(4)22-15)14-25(11-12-26)21(27)17(3)24-10-9-18-7-5-6-8-19(18)13-24/h5-8,17,26H,9-14H2,1-4H3
• InChIKey: BSTQVCZGKDPBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-hydroxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.573487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30333224
• LogD (pH = 7.4): 1.2079785
• Log P: 1.4348508
• 摩尔折射率: 119.6539 cm^3
• 极化性: 41.12977 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6