2-[(2-methoxybutanamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 717758
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c12n(nc(c1)CNC(=O)C(OC)CC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)OC
• InChI: InChI=1S/C16H27N5O3/c1-5-14(24-4)15(22)17-10-12-9-13-11-20(16(23)19(2)3)7-6-8-21(13)18-12/h9,14H,5-8,10-11H2,1-4H3,(H,17,22)
• InChIKey: DZCISBMOOSGMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxybutanamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(2-methoxybutanamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2-methoxybutanoyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.213711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56513685
• LogD (pH = 7.4): -0.56510943
• Log P: -0.5651085
• 摩尔折射率: 101.8856 cm^3
• 极化性: 34.645805 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.63
• LOG S: -2.43
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5