5-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 389154
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCCc1ncccc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)22-10-5-11-23-16(13-22)12-17(21-23)18(24)20-9-7-15-6-3-4-8-19-15/h3-4,6,8,12,14H,5,7,9-11,13H2,1-2H3,(H,20,24)
• InChIKey: SZRKOTDMEVLTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(pyridin-2-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-(2-pyridin-2-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8660401
• LogD (pH = 7.4): 0.8311362
• Log P: 1.2097735
• 摩尔折射率: 105.6814 cm^3
• 极化性: 35.961292 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -0.96
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5