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

• ChemBase编号: 608364
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c12n(nc(c1)CNC(=O)COCCCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCCOCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H29N5O3/c1-4-5-9-25-13-16(23)18-11-14-10-15-12-21(17(24)20(2)3)7-6-8-22(15)19-14/h10H,4-9,11-13H2,1-3H3,(H,18,23)
• InChIKey: WNAUFUORLJRGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-butoxyacetamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(2-butoxyacetamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(butoxyacetyl)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: 13.34977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3325245
• LogD (pH = 7.4): -0.33249688
• Log P: -0.3324961
• 摩尔折射率: 106.7413 cm^3
• 极化性: 36.47788 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.09
• LOG S: -3.15
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7