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

• ChemBase编号: 786426
• 分子式: C18H26F2N6
• 平均质量: 364.4360464
• 单一同位素质量: 364.2187013
• SMILES: c12n(nc(c1)CN1CCC(CC1)(F)F)CCCN(C2)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCCn2c(C1)cc(n2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C18H26F2N6/c1-14-17(22-13-21-14)12-25-5-2-6-26-16(11-25)9-15(23-26)10-24-7-3-18(19,20)4-8-24/h9,13H,2-8,10-12H2,1H3,(H,21,22)
• InChIKey: KJHJXOXJXGLHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3732388
• LogD (pH = 7.4): 0.6030533
• Log P: 0.9009056
• 摩尔折射率: 107.9375 cm^3
• 极化性: 36.521122 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -1.29
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4