4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 713906
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12c(c(N3CCCC3)ccc2C(CC(=O)N1)CCn1nc(cc1C)C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)c(C)c(cc2)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-14-12-15(2)25(23-14)11-8-17-13-20(26)22-21-16(3)19(7-6-18(17)21)24-9-4-5-10-24/h6-7,12,17H,4-5,8-11,13H2,1-3H3,(H,22,26)
• InChIKey: VQSXQVKARAVTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8-methyl-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8-methyl-7-pyrrolidin-1-yl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.898191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0378466
• LogD (pH = 7.4): 3.0887208
• Log P: 3.089405
• 摩尔折射率: 118.7163 cm^3
• 极化性: 39.387547 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4