5-chloro-3-fluoro-2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyridine

• ChemBase编号: 451221
• 分子式: C17H20ClF2N5
• 平均质量: 367.8240064
• 单一同位素质量: 367.13752979
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(c1ncc(cc1F)Cl)C2
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)c1ncc(cc1F)Cl
• InChI: InChI=1S/C17H20ClF2N5/c18-12-6-16(20)17(21-8-12)24-3-1-4-25-15(11-24)7-14(22-25)10-23-5-2-13(19)9-23/h6-8,13H,1-5,9-11H2/t13-/m0/s1
• InChIKey: PEWRWSNDNBFRHW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-fluoro-2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyridine
• IUPAC传统名: 5-chloro-3-fluoro-2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)pyridine
• 别名: 5-(5-chloro-3-fluoro-2-pyridinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.775026
• LogD (pH = 7.4): 2.3233767
• Log P: 2.3376508
• 摩尔折射率: 105.1416 cm^3
• 极化性: 34.884026 Å^3
• 极化表面积: 37.19 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: 1.01
• LOG S: -1.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3