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

• ChemBase编号: 681254
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: s1c(cc(c1c1ccccc1)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1cc(c(s1)c1ccccc1)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H22N4OS/c1-14-10-18(26-19(14)15-6-3-2-4-7-15)20(25)22-12-16-11-17-13-21-8-5-9-24(17)23-16/h2-4,6-7,10-11,21H,5,8-9,12-13H2,1H3,(H,22,25)
• InChIKey: NHQPQRRTQYILOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16717449
• LogD (pH = 7.4): 1.461325
• Log P: 2.7183862
• 摩尔折射率: 115.9002 cm^3
• 极化性: 40.859417 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: 2.64
• LOG S: -4.13
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4