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

• ChemBase编号: 313846
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@@H](NC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H26N4O/c1-16(24-2)23(28)27-14-13-20-19(15-27)22(26-25-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,21,24H,13-15H2,1-2H3,(H,25,26)/t16-/m0/s1
• InChIKey: CPJANINQMZTBBX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(methylamino)propan-1-one
• IUPAC传统名: (2S)-1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(methylamino)propan-1-one
• 别名: (2S)-1-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 14.056064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12175217
• LogD (pH = 7.4): 1.3786304
• Log P: 2.896624
• 摩尔折射率: 112.4679 cm^3
• 极化性: 42.984978 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.19
• LOG S: -4.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5