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

• ChemBase编号: 694192
• 分子式: C20H30F2N4
• 平均质量: 364.4758064
• 单一同位素质量: 364.24385342
• SMILES: c12n(nc(c1)CN1CCC(CC1)(F)F)CCCN(C2)CC1CC=CCC1
• Canonical SMILES: FC1(F)CCN(CC1)Cc1nn2c(c1)CN(CCC2)CC1CCC=CC1
• InChI: InChI=1S/C20H30F2N4/c21-20(22)7-11-24(12-8-20)15-18-13-19-16-25(9-4-10-26(19)23-18)14-17-5-2-1-3-6-17/h1-2,13,17H,3-12,14-16H2
• InChIKey: VXLBJLHFDVRALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,4-difluoropiperidine
• IUPAC传统名: 1-{[5-(cyclohex-3-en-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,4-difluoropiperidine
• 别名: 5-(3-cyclohexen-1-ylmethyl)-2-[(4,4-difluoro-1-piperidinyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7062285
• LogD (pH = 7.4): 2.0081995
• Log P: 2.9958928
• 摩尔折射率: 112.7627 cm^3
• 极化性: 38.374046 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4