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

• ChemBase编号: 579514
• 分子式: C20H22FN5OS
• 平均质量: 399.4849832
• 单一同位素质量: 399.15290957
• SMILES: n12c(nnc1CCN(Cc1sccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C20H22FN5OS/c21-16-4-1-3-15(11-16)12-20(27)22-13-19-24-23-18-6-7-25(8-9-26(18)19)14-17-5-2-10-28-17/h1-5,10-11H,6-9,12-14H2,(H,22,27)
• InChIKey: QPKXLMJHKONUTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.545235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8122967
• LogD (pH = 7.4): 0.96190995
• Log P: 1.8302289
• 摩尔折射率: 108.4108 cm^3
• 极化性: 40.379253 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: 1.19
• LOG S: -3.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6