3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide

• ChemBase编号: 4617
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1c(cccc1)[C@H](C)Nc1cc2c(c(C)nn2c2cc(ccc2)CCC(=O)N)cn1
• Canonical SMILES: NC(=O)CCc1cccc(c1)n1nc(c2c1cc(nc2)N[C@H](c1ccccc1)C)C
• InChI: InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1
• InChIKey: ZFGCLYUGFRNYFE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
• IUPAC传统名: 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
• 别名: 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide

登记号

• PubChem SID: 99443434; 160968049
• PubChem CID: 24941249

理论计算性质

JChem

• Acid pKa: 15.995061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0118148
• LogD (pH = 7.4): 2.7141466
• Log P: 3.4752982
• 摩尔折射率: 120.4515 cm^3
• 极化性: 46.973934 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.2
• LOG S: -4.94
• 溶解度: 4.62e-03 g/l

详细说明

DrugBank - DB06963

Drug information: experimental