N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 445888
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1Sc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N4OS/c22-17(16-8-12-4-1-2-5-15(12)23-16)19-10-13-9-14-11-18-6-3-7-21(14)20-13/h1-2,4-5,9,16,18H,3,6-8,10-11H2,(H,19,22)
• InChIKey: IRJWRJTXGCLYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.542743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8482877
• LogD (pH = 7.4): -0.21979359
• Log P: 1.0372804
• 摩尔折射率: 103.8386 cm^3
• 极化性: 35.697098 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.95
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3