N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 792166
• 分子式: C18H21N5OS2
• 平均质量: 387.52224
• 单一同位素质量: 387.11875232
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C18H21N5OS2/c1-21-6-4-7-23-14(11-21)9-15(20-23)18(24)22(2)10-13-12-26-17(19-13)16-5-3-8-25-16/h3,5,8-9,12H,4,6-7,10-11H2,1-2H3
• InChIKey: LSDQSOLJWIFWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N,5-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5724875
• LogD (pH = 7.4): 1.9500074
• Log P: 2.1014373
• 摩尔折射率: 126.0681 cm^3
• 极化性: 39.928947 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4