N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide

• ChemBase编号: 493058
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-15-13-16(2)24(21-15)11-6-10-22(3)19(25)14-23-12-9-17-7-4-5-8-18(17)20(23)26/h4-5,7-9,12-13H,6,10-11,14H2,1-3H3
• InChIKey: SOXCKVLTJPLWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-(1-oxoisoquinolin-2-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(1-oxoisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.327559
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.283712
• LogD (pH = 7.4): 1.2867322
• Log P: 1.2867708
• 摩尔折射率: 113.6317 cm^3
• 极化性: 38.130623 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.62
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6