4-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl)-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 438765
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3C[C@H](CC3)F)CCC2)c(nn(c1)C)C
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C18H25FN6O/c1-13-17(12-22(2)20-13)18(26)24-5-3-6-25-16(11-24)8-15(21-25)10-23-7-4-14(19)9-23/h8,12,14H,3-7,9-11H2,1-2H3/t14-/m0/s1
• InChIKey: IKQFXUCHJBEMRB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl)-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 4-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl)-1,3-dimethylpyrazole
• 别名: 5-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59926695
• LogD (pH = 7.4): -0.050973516
• Log P: -0.036702152
• 摩尔折射率: 119.9019 cm^3
• 极化性: 36.289375 Å^3
• 极化表面积: 59.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -1.49
• LOG S: -1.87
• 极化表面积: 59.19 Å^2