4-fluoro-N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 489356
• 分子式: C21H24FN5OS
• 平均质量: 413.5115632
• 单一同位素质量: 413.16855963
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C21H24FN5OS/c1-15-2-7-18(29-15)14-26-11-9-20-25-24-19(27(20)13-12-26)8-10-23-21(28)16-3-5-17(22)6-4-16/h2-7H,8-14H2,1H3,(H,23,28)
• InChIKey: QLQDCYGKLADGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 4-fluoro-N-(2-{7-[(5-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10671682
• LogD (pH = 7.4): 1.6514143
• Log P: 2.732937
• 摩尔折射率: 114.1151 cm^3
• 极化性: 41.926304 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6