1-({5-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,4-difluoropiperidine

• ChemBase编号: 765616
• 分子式: C19H27F2N5O
• 平均质量: 379.4473864
• 单一同位素质量: 379.21836695
• SMILES: c12n(nc(c1)CN1CCC(CC1)(F)F)CCCN(C2)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1CCCn2c(C1)cc(n2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H27F2N5O/c1-2-15-11-18(27-23-15)14-25-6-3-7-26-17(13-25)10-16(22-26)12-24-8-4-19(20,21)5-9-24/h10-11H,2-9,12-14H2,1H3
• InChIKey: FCYAGOGHPHHECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,4-difluoropiperidine
• IUPAC传统名: 1-({5-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,4-difluoropiperidine
• 别名: 2-[(4,4-difluoro-1-piperidinyl)methyl]-5-[(3-ethyl-5-isoxazolyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.117691815
• LogD (pH = 7.4): 1.9649214
• Log P: 2.084457
• 摩尔折射率: 111.0516 cm^3
• 极化性: 37.553387 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -0.74
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5