2-(4-fluorophenyl)-N-(2-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide

• ChemBase编号: 536307
• 分子式: C26H30FN5O2
• 平均质量: 463.5471032
• 单一同位素质量: 463.23835345
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN5O2/c1-34-23-10-6-20(7-11-23)3-2-15-31-16-13-25-30-29-24(32(25)18-17-31)12-14-28-26(33)19-21-4-8-22(27)9-5-21/h2-11H,12-19H2,1H3,(H,28,33)/b3-2+
• InChIKey: QAUOQYVKUMSGQD-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(2-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-(2-{7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.841008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6264619
• LogD (pH = 7.4): 2.2591214
• Log P: 2.6066048
• 摩尔折射率: 133.0021 cm^3
• 极化性: 49.559105 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8