1-[(2S)-2-[3-(2,3-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 738563
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]2N(C(=O)C)CCC2)C1)c1c(c(F)ccc1)F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCc2c(C1)c(n[nH]2)c1cccc(c1F)F
• InChI: InChI=1S/C19H20F2N4O2/c1-11(26)25-8-3-6-16(25)19(27)24-9-7-15-13(10-24)18(23-22-15)12-4-2-5-14(20)17(12)21/h2,4-5,16H,3,6-10H2,1H3,(H,22,23)/t16-/m0/s1
• InChIKey: XORHMUPPFQRMNO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[3-(2,3-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-[3-(2,3-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
• 别名: 5-{[(2S)-1-acetylpyrrolidin-2-yl]carbonyl}-3-(2,3-difluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.084616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.231507
• LogD (pH = 7.4): 1.231534
• Log P: 1.2315352
• 摩尔折射率: 96.0403 cm^3
• 极化性: 36.844013 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2