(3S)-1-{[5-(5-chlorothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluoropyrrolidine

• ChemBase编号: 627106
• 分子式: C17H20ClFN4OS
• 平均质量: 382.8833032
• 单一同位素质量: 382.10303818
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C(=O)c1sc(cc1)Cl)C2
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C17H20ClFN4OS/c18-16-3-2-15(25-16)17(24)22-5-1-6-23-14(11-22)8-13(20-23)10-21-7-4-12(19)9-21/h2-3,8,12H,1,4-7,9-11H2/t12-/m0/s1
• InChIKey: DUCQAPBIQUYKNF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[5-(5-chlorothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluoropyrrolidine
• IUPAC传统名: (3S)-1-{[5-(5-chlorothiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluoropyrrolidine
• 别名: 5-[(5-chloro-2-thienyl)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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5245695
• LogD (pH = 7.4): 2.07272
• Log P: 2.0869896
• 摩尔折射率: 107.2616 cm^3
• 极化性: 36.611843 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3