2-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 757136
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-16-12-22-25(13-16)14-17-6-9-23(10-7-17)20(26)15-24-11-8-18-4-2-3-5-19(18)21(24)27/h2-5,8,11-13,17H,6-7,9-10,14-15H2,1H3
• InChIKey: BCBJJVHKDJRCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-(2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)isoquinolin-1-one
• 别名: 2-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.294317
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8779399
• LogD (pH = 7.4): 1.8780618
• Log P: 1.8780633
• 摩尔折射率: 116.3163 cm^3
• 极化性: 39.24646 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4