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

• ChemBase编号: 418021
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: n12c(nnc1CCN(Cc1c3c(ncc1)cccc3)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H25FN6O/c26-20-5-3-4-18(14-20)15-25(33)28-16-24-30-29-23-9-11-31(12-13-32(23)24)17-19-8-10-27-22-7-2-1-6-21(19)22/h1-8,10,14H,9,11-13,15-17H2,(H,28,33)
• InChIKey: PSOGXAXGPJSKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-{[7-(quinolin-4-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-(quinolin-4-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-(4-quinolinylmethyl)-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: 12.684555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33508533
• LogD (pH = 7.4): 1.4256878
• Log P: 2.0750022
• 摩尔折射率: 125.4422 cm^3
• 极化性: 48.285534 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6