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

• ChemBase编号: 838396
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(C(=O)NCC)ccn1)c1cc(c(cc1)F)F
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2N5O/c1-2-23-20(28)13-5-7-24-18(10-13)27-8-6-17-14(11-27)19(26-25-17)12-3-4-15(21)16(22)9-12/h3-5,7,9-10H,2,6,8,11H2,1H3,(H,23,28)(H,25,26)
• InChIKey: GXJXHCYHBNCDRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9121466
• LogD (pH = 7.4): 2.966778
• Log P: 2.9675238
• 摩尔折射率: 104.1614 cm^3
• 极化性: 38.49223 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: 0.27
• LOG S: -3.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4