({5-benzoyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 576317
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c12n(nc(c1)CN(CCn1c(ncc1)C)C)CCCN(C(=O)c1ccccc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C22H28N6O/c1-18-23-9-12-26(18)14-13-25(2)16-20-15-21-17-27(10-6-11-28(21)24-20)22(29)19-7-4-3-5-8-19/h3-5,7-9,12,15H,6,10-11,13-14,16-17H2,1-2H3
• InChIKey: JNRGCTAOLASOTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2430378
• LogD (pH = 7.4): 0.8899597
• Log P: 1.2848676
• 摩尔折射率: 125.6214 cm^3
• 极化性: 43.177788 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.52
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6