2-(diethylamino)-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 599427
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN(CC)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(CC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C25H30N4O/c1-3-28(4-2)18-23(30)29-16-15-22-21(17-29)25(27-26-22)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,24H,3-4,15-18H2,1-2H3,(H,26,27)
• InChIKey: YFHWTONKKSARMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 2-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-diethyl-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.056063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91364413
• LogD (pH = 7.4): 2.6823215
• Log P: 3.4245238
• 摩尔折射率: 122.7659 cm^3
• 极化性: 46.674828 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.49
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4