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

• ChemBase编号: 731145
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(cc(c1)CCC(=O)NC(CN1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: CC(NC(=O)CCc1cnn(c1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-15(21-19(24)8-7-16-11-20-22(2)13-16)12-23-10-9-17-5-3-4-6-18(17)14-23/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,21,24)
• InChIKey: FCNPXLPXUHDFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.6746025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40418506
• LogD (pH = 7.4): 1.3638474
• Log P: 2.0997374
• 摩尔折射率: 107.949 cm^3
• 极化性: 36.990143 Å^3
• 极化表面积: 50.16 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: 1.35
• LOG S: -2.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6