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

• ChemBase编号: 465875
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)NC1CCCC1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C)NC1CCCC1
• InChI: InChI=1S/C20H24F2N4O/c1-12(20(27)23-14-4-2-3-5-14)26-9-8-18-15(11-26)19(25-24-18)13-6-7-16(21)17(22)10-13/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: IRSDIFKJJKOHAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7626913
• LogD (pH = 7.4): 2.9882364
• Log P: 3.086677
• 摩尔折射率: 100.4932 cm^3
• 极化性: 38.856182 Å^3
• 极化表面积: 61.02 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: 3.32
• LOG S: -4.76
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4