methyl 5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 856375
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(nn2c(c1)CN(C(=O)C(SCC=C)C)CCC2)C(=O)OC
• Canonical SMILES: C=CCSC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC)C
• InChI: InChI=1S/C15H21N3O3S/c1-4-8-22-11(2)14(19)17-6-5-7-18-12(10-17)9-13(16-18)15(20)21-3/h4,9,11H,1,5-8,10H2,2-3H3
• InChIKey: IBQLKVDWNDISRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[2-(allylthio)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3769708
• LogD (pH = 7.4): 1.3769709
• Log P: 1.3769709
• 摩尔折射率: 98.3885 cm^3
• 极化性: 33.322166 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.53
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6