2-(1,4-oxazepan-4-ylmethyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 861959
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CN1CCCOCC1)CCCN(C(=O)Nc1ccccc1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCOCCC1)Nc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c26-20(21-17-6-2-1-3-7-17)24-9-4-10-25-19(16-24)14-18(22-25)15-23-8-5-12-27-13-11-23/h1-3,6-7,14H,4-5,8-13,15-16H2,(H,21,26)
• InChIKey: FBZSDWFIRYKNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-oxazepan-4-ylmethyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-(1,4-oxazepan-4-ylmethyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-(1,4-oxazepan-4-ylmethyl)-N-phenyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.383898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05942456
• LogD (pH = 7.4): 1.0735259
• Log P: 1.1498598
• 摩尔折射率: 117.6414 cm^3
• 极化性: 40.078205 Å^3
• 极化表面积: 62.63 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: 1.04
• LOG S: -2.78
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3