5-methyl-N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 459030
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1sccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1nn2c(c1)CN(CCC2)C)Cc1cccs1)C
• InChI: InChI=1S/C18H26N4OS/c1-14(2)11-21(13-16-6-4-9-24-16)18(23)17-10-15-12-20(3)7-5-8-22(15)19-17/h4,6,9-10,14H,5,7-8,11-13H2,1-3H3
• InChIKey: VBDVINKRRCWORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-isobutyl-5-methyl-N-(2-thienylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1875905
• LogD (pH = 7.4): 2.5650325
• Log P: 2.716439
• 摩尔折射率: 110.0245 cm^3
• 极化性: 37.35767 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5