3-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 656347
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1n2c(cc1CN1CCC(N3C(=O)OCC3)CC1)CNCCC2
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H25N5O2/c22-16-20(8-9-23-16)14-2-6-19(7-3-14)12-13-10-15-11-17-4-1-5-21(15)18-13/h10,14,17H,1-9,11-12H2
• InChIKey: RHFFFCMEXQTXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.683988
• LogD (pH = 7.4): -1.857259
• Log P: -0.50777406
• 摩尔折射率: 98.3807 cm^3
• 极化性: 33.779217 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.08
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3