N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 660738
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)CCc1cc2n(n1)CCCNC2)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H30N6O/c1-3-27(12-9-21-24-19-7-5-16(2)13-20(19)25-21)22(29)8-6-17-14-18-15-23-10-4-11-28(18)26-17/h5,7,13-14,23H,3-4,6,8-12,15H2,1-2H3,(H,24,25)
• InChIKey: SEPXURAYIHCDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.076085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7801731
• LogD (pH = 7.4): 0.27109718
• Log P: 1.5556729
• 摩尔折射率: 125.423 cm^3
• 极化性: 44.99202 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.39
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7