N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 624418
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NCCN(C)C)CCC1)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C13H23N5O3S/c1-16(2)8-5-14-13(19)12-9-11-10-17(22(3,20)21)6-4-7-18(11)15-12/h9H,4-8,10H2,1-3H3,(H,14,19)
• InChIKey: DHSUWSZPLDSJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.043807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.536068
• LogD (pH = 7.4): -2.7874842
• Log P: -1.6483171
• 摩尔折射率: 95.7724 cm^3
• 极化性: 32.74925 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.96
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4