5-acetyl-N-methyl-N-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 584671
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C17H21N5O2/c1-13(23)21-7-4-8-22-15(12-21)9-16(19-22)17(24)20(2)11-14-5-3-6-18-10-14/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
• InChIKey: KBERSKLEDBMHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-(pyridin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-(pyridin-3-ylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50379854
• LogD (pH = 7.4): -0.43253332
• Log P: -0.43152365
• 摩尔折射率: 101.5047 cm^3
• 极化性: 33.907997 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -2.05
• LOG S: 0.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3