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

• ChemBase编号: 467886
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)21-5-4-6-22-14(10-21)8-15(20-22)16(23)17-9-13-7-12(3)18-19-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,23)(H,18,19)
• InChIKey: GTQHHQCRXMYFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.942742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.568361
• LogD (pH = 7.4): 0.08652235
• Log P: 0.46451664
• 摩尔折射率: 101.8175 cm^3
• 极化性: 33.60208 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.1
• LOG S: -2.9
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4