3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[3-(sulfamoylmethyl)phenyl]propanamide

• ChemBase编号: 603989
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)CCc2nn3c(c2)CNCCC3)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)CS(=O)(=O)N)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H23N5O3S/c18-26(24,25)12-13-3-1-4-14(9-13)20-17(23)6-5-15-10-16-11-19-7-2-8-22(16)21-15/h1,3-4,9-10,19H,2,5-8,11-12H2,(H,20,23)(H2,18,24,25)
• InChIKey: HAIJDVILLHMOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[3-(sulfamoylmethyl)phenyl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[3-(sulfamoylmethyl)phenyl]propanamide
• 别名: N-{3-[(aminosulfonyl)methyl]phenyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.955963
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.369146
• LogD (pH = 7.4): -1.7477474
• Log P: -0.47340757
• 摩尔折射率: 111.4907 cm^3
• 极化性: 38.718212 Å^3
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.43
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 6