3-(3-fluorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 626457
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H21FN4O/c22-18-7-2-5-16(11-18)15-4-1-6-17(10-15)21(27)24-13-19-12-20-14-23-8-3-9-26(20)25-19/h1-2,4-7,10-12,23H,3,8-9,13-14H2,(H,24,27)
• InChIKey: CMVOMBLZIKPDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• 别名: 3'-fluoro-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4474818
• LogD (pH = 7.4): 1.1810176
• Log P: 2.4380794
• 摩尔折射率: 114.4014 cm^3
• 极化性: 40.07395 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.74
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4