4,5-dichloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiophene-2-sulfonamide

• ChemBase编号: 718342
• 分子式: C12H14Cl2N4O2S2
• 平均质量: 381.30116
• 单一同位素质量: 379.99352307
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CNCCC3)sc(c(c1)Cl)Cl
• Canonical SMILES: Clc1sc(cc1Cl)S(=O)(=O)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C12H14Cl2N4O2S2/c13-10-5-11(21-12(10)14)22(19,20)16-6-8-4-9-7-15-2-1-3-18(9)17-8/h4-5,15-16H,1-3,6-7H2
• InChIKey: QKIAKTHOZSSMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiophene-2-sulfonamide
• IUPAC传统名: 4,5-dichloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiophene-2-sulfonamide
• 别名: 4,5-dichloro-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.493584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9623655
• LogD (pH = 7.4): 0.5544209
• Log P: 0.7786039
• 摩尔折射率: 97.1635 cm^3
• 极化性: 34.666412 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.46
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3