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

• ChemBase编号: 724305
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(c(sc1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H22N4OS/c1-14-19(15-6-3-2-4-7-15)18(13-26-14)20(25)22-11-16-10-17-12-21-8-5-9-24(17)23-16/h2-4,6-7,10,13,21H,5,8-9,11-12H2,1H3,(H,22,25)
• InChIKey: DZDADHJMCIRWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16388094
• LogD (pH = 7.4): 1.4646184
• Log P: 2.7216802
• 摩尔折射率: 116.3471 cm^3
• 极化性: 40.851986 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4