2-(4-chloro-1H-pyrazol-1-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 683745
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: n1(C(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)C)ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)C(C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C18H16ClN5O/c1-12(24-10-15(19)8-21-24)18(25)23-9-14-7-20-17(22-16(14)11-23)13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3
• InChIKey: RCICSRSCLBJZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 6-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6754239
• LogD (pH = 7.4): 2.6754522
• Log P: 2.6754527
• 摩尔折射率: 116.6807 cm^3
• 极化性: 36.799503 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.09
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3