N-methyl-4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)thiophene-2-carboxamide

• ChemBase编号: 550294
• 分子式: C14H19N5O3S2
• 平均质量: 369.46236
• 单一同位素质量: 369.09293149
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C14H19N5O3S2/c1-15-14(20)13-6-12(9-23-13)24(21,22)17-7-10-5-11-8-16-3-2-4-19(11)18-10/h5-6,9,16-17H,2-4,7-8H2,1H3,(H,15,20)
• InChIKey: PTJKCEVCJMQJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.345487
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4894333
• LogD (pH = 7.4): -1.8621762
• Log P: -0.9235371
• 摩尔折射率: 102.9933 cm^3
• 极化性: 35.42764 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.89
• LOG S: -2.44
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 4