N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 642178
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H21N7O/c26-18(14-2-5-19-6-3-14)22-8-11-24-10-7-21-17(24)16-12-15-13-20-4-1-9-25(15)23-16/h2-3,5-7,10,12,20H,1,4,8-9,11,13H2,(H,22,26)
• InChIKey: MAZOUPXQMSXJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]pyridine-4-carboxamide
• 别名: N-{2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.152758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.146643
• LogD (pH = 7.4): -1.5072846
• Log P: -0.057917953
• 摩尔折射率: 119.4716 cm^3
• 极化性: 37.52414 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.77
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5