4-ethoxy-1-{[5-(3,3,3-trifluoropropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine

• ChemBase编号: 567597
• 分子式: C18H29F3N4O
• 平均质量: 374.4442696
• 单一同位素质量: 374.22934623
• SMILES: c12n(nc(c1)CN1CCC(CC1)OCC)CCCN(C2)CCC(F)(F)F
• Canonical SMILES: CCOC1CCN(CC1)Cc1nn2c(c1)CN(CCC2)CCC(F)(F)F
• InChI: InChI=1S/C18H29F3N4O/c1-2-26-17-4-9-24(10-5-17)13-15-12-16-14-23(11-6-18(19,20)21)7-3-8-25(16)22-15/h12,17H,2-11,13-14H2,1H3
• InChIKey: OTSUNKZPBADMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-1-{[5-(3,3,3-trifluoropropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine
• IUPAC传统名: 4-ethoxy-1-{[5-(3,3,3-trifluoropropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine
• 别名: 2-[(4-ethoxy-1-piperidinyl)methyl]-5-(3,3,3-trifluoropropyl)-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): -2.7282746
• LogD (pH = 7.4): 0.5065656
• Log P: 1.3856821
• 摩尔折射率: 107.4245 cm^3
• 极化性: 36.18765 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7