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

• ChemBase编号: 765699
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: c12n(nc(c1)CNS(=O)(=O)CCCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C15H27N5O3S/c1-4-5-9-24(22,23)16-11-13-10-14-12-19(15(21)18(2)3)7-6-8-20(14)17-13/h10,16H,4-9,11-12H2,1-3H3
• InChIKey: YGJCBSILTICSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butane-1-sulfonamidomethyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-(butane-1-sulfonamidomethyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(butylsulfonyl)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: 9.919586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5111887
• LogD (pH = 7.4): -0.51230806
• Log P: -0.51114655
• 摩尔折射率: 104.0127 cm^3
• 极化性: 36.22975 Å^3
• 极化表面积: 87.54 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: 0.32
• LOG S: -3.39
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5