2-(1-methyl-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 750658
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C16H27N5O2/c1-18-5-3-6-21-14(11-18)10-15(17-21)16(23)20-8-7-19(2)13(12-20)4-9-22/h10,13,22H,3-9,11-12H2,1-2H3
• InChIKey: DWMMUPGFBHUVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazin-2-yl)ethanol
• 别名: 2-{1-methyl-4-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7475157
• LogD (pH = 7.4): -1.1397038
• Log P: -0.8884743
• 摩尔折射率: 101.6558 cm^3
• 极化性: 34.229107 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.45
• LOG S: -0.76
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3