2-chloro-4-fluoro-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide

• ChemBase编号: 478088
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)F)Cl)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C18H22ClFN4O/c1-2-6-23-7-3-8-24-15(12-23)10-14(22-24)11-21-18(25)16-5-4-13(20)9-17(16)19/h4-5,9-10H,2-3,6-8,11-12H2,1H3,(H,21,25)
• InChIKey: BXNHCQWYXIOQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-fluoro-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-4-fluoro-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• 别名: 2-chloro-4-fluoro-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.265097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27483582
• LogD (pH = 7.4): 1.4627308
• Log P: 2.6572769
• 摩尔折射率: 108.6373 cm^3
• 极化性: 36.600803 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5