2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyrazine

• ChemBase编号: 432263
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: c12c(n[nH]c2CCN(C(=O)c2ncc(nc2)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H16ClN5O/c1-11-8-21-16(9-20-11)18(25)24-7-6-15-14(10-24)17(23-22-15)12-2-4-13(19)5-3-12/h2-5,8-9H,6-7,10H2,1H3,(H,22,23)
• InChIKey: YWOQIYHEFWXGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyrazine
• 别名: 3-(4-chlorophenyl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7499856
• LogD (pH = 7.4): 1.7500782
• Log P: 1.7500795
• 摩尔折射率: 96.002 cm^3
• 极化性: 37.148434 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2