N-{[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide

• ChemBase编号: 616754
• 分子式: C23H22FN5OS
• 平均质量: 435.5170832
• 单一同位素质量: 435.15290957
• SMILES: n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H22FN5OS/c24-18-6-3-5-17(12-18)23(30)25-14-22-27-26-21-8-9-28(10-11-29(21)22)15-19-13-16-4-1-2-7-20(16)31-19/h1-7,12-13H,8-11,14-15H2,(H,25,30)
• InChIKey: IWHTZXCQWKCWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide
• IUPAC传统名: N-{[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide
• 别名: N-{[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.168792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.052879978
• LogD (pH = 7.4): 1.800445
• Log P: 2.9456465
• 摩尔折射率: 120.5937 cm^3
• 极化性: 45.789497 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5