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

• ChemBase编号: 350503
• 分子式: C26H31FN6O
• 平均质量: 462.5623432
• 单一同位素质量: 462.25433786
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H31FN6O/c1-31(2)23-11-5-20(6-12-23)4-3-16-32-17-14-25-30-29-24(33(25)19-18-32)13-15-28-26(34)21-7-9-22(27)10-8-21/h3-12H,13-19H2,1-2H3,(H,28,34)/b4-3+
• InChIKey: PFFNXXCXLLIERG-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7344297
• LogD (pH = 7.4): 2.4661162
• Log P: 2.8921545
• 摩尔折射率: 136.9161 cm^3
• 极化性: 49.802605 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -6.64
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7