2-(2-phenyl-1H-imidazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 680597
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O/c26-18(14-24-10-8-21-19(24)15-5-2-1-3-6-15)22-12-16-11-17-13-20-7-4-9-25(17)23-16/h1-3,5-6,8,10-11,20H,4,7,9,12-14H2,(H,22,26)
• InChIKey: RBZPWKXXVCSDRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.544622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8494267
• LogD (pH = 7.4): -0.67723125
• Log P: 0.5985287
• 摩尔折射率: 120.8303 cm^3
• 极化性: 38.617607 Å^3
• 极化表面积: 76.77 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: -0.26
• LOG S: -2.84
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5