(2R,3R)-2-amino-1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methylpentan-1-one

• ChemBase编号: 841521
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H](N)[C@@H](CC)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CC[C@H]([C@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)N)C
• InChI: InChI=1S/C18H22F2N4O/c1-3-10(2)16(21)18(25)24-7-6-15-12(9-24)17(23-22-15)11-4-5-13(19)14(20)8-11/h4-5,8,10,16H,3,6-7,9,21H2,1-2H3,(H,22,23)/t10-,16-/m1/s1
• InChIKey: CPZGMVFGIOOXHB-QLJPJBMISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-amino-1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methylpentan-1-one
• IUPAC传统名: (2R,3R)-2-amino-1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methylpentan-1-one
• 别名: ((1R,2R)-1-{[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-methylbutyl)amine

理论计算性质

JChem

• Acid pKa: 14.038293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24308361
• LogD (pH = 7.4): 1.3449185
• Log P: 2.472087
• 摩尔折射率: 92.504 cm^3
• 极化性: 35.98139 Å^3
• 极化表面积: 75.01 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: 2.56
• LOG S: -3.93
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4