N-methyl-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]methanesulfonamide

• ChemBase编号: 484164
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN(S(=O)(=O)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H22N6O2S/c1-18(23(2,21)22)8-9-19-7-5-16-14(19)13-10-12-11-15-4-3-6-20(12)17-13/h5,7,10,15H,3-4,6,8-9,11H2,1-2H3
• InChIKey: UAYRZALQDQHUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]methanesulfonamide
• 别名: N-methyl-N-{2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.061227
• LogD (pH = 7.4): -2.425031
• Log P: -0.9757051
• 摩尔折射率: 109.4557 cm^3
• 极化性: 35.014343 Å^3
• 极化表面积: 85.05 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: -1.3
• LOG S: -0.86
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4