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

• ChemBase编号: 597492
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12CN(C(=O)c3nccnc3)CCc1[nH]nc2CCC1CCCCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(C1)c(CCC1CCCCC1)n[nH]2
• InChI: InChI=1S/C19H25N5O/c25-19(18-12-20-9-10-21-18)24-11-8-17-15(13-24)16(22-23-17)7-6-14-4-2-1-3-5-14/h9-10,12,14H,1-8,11,13H2,(H,22,23)
• InChIKey: QFOGIGBROUZLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-cyclohexylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazine
• IUPAC传统名: 2-[3-(2-cyclohexylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazine
• 别名: 3-(2-cyclohexylethyl)-5-(pyrazin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.449982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8590477
• LogD (pH = 7.4): 1.8596241
• Log P: 1.8596315
• 摩尔折射率: 96.8113 cm^3
• 极化性: 36.499424 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4