2-(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 398592
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12n(nc(c1)C)CCCN(C(=O)C1CCN(CC(=O)N)CC1)C2
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C16H25N5O2/c1-12-9-14-10-20(5-2-6-21(14)18-12)16(23)13-3-7-19(8-4-13)11-15(17)22/h9,13H,2-8,10-11H2,1H3,(H2,17,22)
• InChIKey: ADPHWHUJLHOEOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{4-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.02014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0646815
• LogD (pH = 7.4): -1.5573621
• Log P: -1.3331304
• 摩尔折射率: 98.7738 cm^3
• 极化性: 33.507793 Å^3
• 极化表面积: 84.46 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: 1
• Log P: -0.6
• LOG S: -2.33
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3