(2S,3S)-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methyl-2-(methylamino)pentan-1-one

• ChemBase编号: 623353
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H](NC)[C@H](CC)C)C1)c1c(F)cccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)[C@H](CC)C
• InChI: InChI=1S/C19H25FN4O/c1-4-12(2)17(21-3)19(25)24-10-9-16-14(11-24)18(23-22-16)13-7-5-6-8-15(13)20/h5-8,12,17,21H,4,9-11H2,1-3H3,(H,22,23)/t12-,17-/m0/s1
• InChIKey: MWUIJWCIENZYGY-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methyl-2-(methylamino)pentan-1-one
• IUPAC传统名: (2S,3S)-1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methyl-2-(methylamino)pentan-1-one
• 别名: ((1S,2S)-1-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-methylbutyl)methylamine

理论计算性质

JChem

• Acid pKa: 13.335555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36439535
• LogD (pH = 7.4): 0.91646975
• Log P: 2.7619653
• 摩尔折射率: 97.0622 cm^3
• 极化性: 38.15528 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.64
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5