5-{2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 737645
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1Cc2c(n[nH]c2CC1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)CCc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H20ClN5O2/c1-24-18(26)13(10-21-19(24)27)6-8-25-9-7-16-15(11-25)17(23-22-16)12-2-4-14(20)5-3-12/h2-5,10H,6-9,11H2,1H3,(H,21,27)(H,22,23)
• InChIKey: HSCGSDLWOBPRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.088686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0272921
• LogD (pH = 7.4): 0.71722376
• Log P: 1.8775377
• 摩尔折射率: 104.6461 cm^3
• 极化性: 40.53161 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.49
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4