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

• ChemBase编号: 516971
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H20FN5O/c21-16-4-1-3-14(9-16)19-6-5-15(11-23-19)20(27)24-12-17-10-18-13-22-7-2-8-26(18)25-17/h1,3-6,9-11,22H,2,7-8,12-13H2,(H,24,27)
• InChIKey: NDOAQYFBMKYTHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2803348
• LogD (pH = 7.4): 0.34918267
• Log P: 1.6062572
• 摩尔折射率: 111.8725 cm^3
• 极化性: 39.18407 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4