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

• ChemBase编号: 682195
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H23N5OS/c1-12-15(23-11-17-12)5-8-20(3)16(22)14-9-13-10-19(2)6-4-7-21(13)18-14/h9,11H,4-8,10H2,1-3H3
• InChIKey: LUZSZMJWOJNKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): -0.7588557
• LogD (pH = 7.4): 0.6190469
• Log P: 0.770518
• 摩尔折射率: 103.8398 cm^3
• 极化性: 34.582302 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: -0.07
• LOG S: -2.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4