3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 484610
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n[nH]1)CCC2)CN(CCC(=O)N1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c1-23(14-18-16-8-4-9-17(16)21-22-18)13-11-20(25)24-12-5-7-15-6-2-3-10-19(15)24/h2-3,6,10H,4-5,7-9,11-14H2,1H3,(H,21,22)
• InChIKey: CJOHCTWXUQOOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• 别名: 3-(3,4-dihydroquinolin-1(2H)-yl)-N-methyl-3-oxo-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 15.671577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20091784
• LogD (pH = 7.4): 1.9408152
• Log P: 2.5182505
• 摩尔折射率: 100.7108 cm^3
• 极化性: 38.089626 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5