N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide

• ChemBase编号: 359251
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2CCCOCC2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCn2c(C1)cc(n2)CN1CCOCCC1)C
• InChI: InChI=1S/C14H25N5O3S/c1-16(2)23(20,21)18-5-6-19-14(12-18)10-13(15-19)11-17-4-3-8-22-9-7-17/h10H,3-9,11-12H2,1-2H3
• InChIKey: KPXQYVBRCCRJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
• 别名: N,N-dimethyl-2-(1,4-oxazepan-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5384486
• LogD (pH = 7.4): -1.4073999
• Log P: -1.3314624
• 摩尔折射率: 99.8133 cm^3
• 极化性: 35.043324 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.7
• LOG S: -0.55
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2