1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 612082
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H24FN5O/c22-14-2-4-19-17(10-14)18-13-26(9-6-20(18)24-19)21(28)5-3-15-11-16-12-23-7-1-8-27(16)25-15/h2,4,10-11,23-24H,1,3,5-9,12-13H2
• InChIKey: XLVKFKNRUGHEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 8-fluoro-2-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.586705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8341777
• LogD (pH = 7.4): -0.21275169
• Log P: 1.0616583
• 摩尔折射率: 117.2967 cm^3
• 极化性: 41.18534 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 1.38
• LOG S: -3.16
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 3