2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 816838
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2nn3c(c2)CN(CCC3)CCC)CC1
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H28N4O3S/c1-2-5-20-6-3-7-21-16(12-20)10-15(19-21)11-18-17(22)9-14-4-8-25(23,24)13-14/h10,14H,2-9,11-13H2,1H3,(H,18,22)
• InChIKey: NGNLQJJZOVHIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.139154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7539103
• LogD (pH = 7.4): -2.016344
• Log P: -0.82179457
• 摩尔折射率: 108.9479 cm^3
• 极化性: 38.323536 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.13
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6