(2S)-3-phenyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propanamide

• ChemBase编号: 855417
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2n([C@H](C(=O)N)Cc3ccccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: NC(=O)[C@@H](n1ccnc1c1nn2c(c1)CNCCC2)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O/c20-18(26)17(11-14-5-2-1-3-6-14)24-10-8-22-19(24)16-12-15-13-21-7-4-9-25(15)23-16/h1-3,5-6,8,10,12,17,21H,4,7,9,11,13H2,(H2,20,26)/t17-/m0/s1
• InChIKey: GIQPQMQFBBMFPR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-phenyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propanamide
• IUPAC传统名: (2S)-3-phenyl-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propanamide
• 别名: (2S)-3-phenyl-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.803954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8897753
• LogD (pH = 7.4): -0.2691014
• Log P: 1.1798486
• 摩尔折射率: 120.5841 cm^3
• 极化性: 38.63318 Å^3
• 极化表面积: 90.76 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: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.81
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 5