N-ethyl-2-[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridine-3-carboxamide

• ChemBase编号: 579940
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(n[nH]c2CCN(c2c(C(=O)NCC)cccn2)C1)c1c(C)cccc1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCc2c(C1)c(n[nH]2)c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-3-22-21(27)16-9-6-11-23-20(16)26-12-10-18-17(13-26)19(25-24-18)15-8-5-4-7-14(15)2/h4-9,11H,3,10,12-13H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: HQZXFDMGSRECQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-[3-(2-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridine-3-carboxamide
• 别名: N-ethyl-2-[3-(2-methylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.990399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0630372
• LogD (pH = 7.4): 3.1935732
• Log P: 3.1955414
• 摩尔折射率: 108.7698 cm^3
• 极化性: 40.91955 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4