3-{2-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 537701
• 分子式: C16H15ClN6O2
• 平均质量: 358.7823
• 单一同位素质量: 358.09450143
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1[nH]c(=O)[nH]n1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1Cl)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H15ClN6O2/c17-11-4-2-1-3-9(11)15-10-8-23(6-5-12(10)19-21-15)14(24)7-13-18-16(25)22-20-13/h1-4H,5-8H2,(H,19,21)(H2,18,20,22,25)
• InChIKey: GDXFYRCUNQQUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[3-(2-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[3-(2-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.231002
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3689477
• LogD (pH = 7.4): 1.3147572
• Log P: 1.3697451
• 摩尔折射率: 92.2918 cm^3
• 极化性: 35.71819 Å^3
• 极化表面积: 102.48 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: 3
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 3