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

• ChemBase编号: 607524
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H](CC(C)C)NC)c1ccc(cc1)Cl
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)CC(C)C
• InChI: InChI=1S/C19H25ClN4O/c1-12(2)10-17(21-3)19(25)24-9-8-16-15(11-24)18(23-22-16)13-4-6-14(20)7-5-13/h4-7,12,17,21H,8-11H2,1-3H3,(H,22,23)/t17-/m0/s1
• InChIKey: BTMCIDPLXRPJED-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.053597663
• LogD (pH = 7.4): 1.4252727
• Log P: 3.1453545
• 摩尔折射率: 101.7276 cm^3
• 极化性: 40.36484 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: 3.5
• LOG S: -4.82
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5