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

• ChemBase编号: 564931
• 分子式: C26H33FN6O
• 平均质量: 464.5782232
• 单一同位素质量: 464.26998793
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F)CC
• InChI: InChI=1S/C26H33FN6O/c1-3-32(4-2)23-11-5-20(6-12-23)19-31-16-14-25-30-29-24(33(25)18-17-31)13-15-28-26(34)21-7-9-22(27)10-8-21/h5-12H,3-4,13-19H2,1-2H3,(H,28,34)
• InChIKey: VMBJSVMSJFYFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(diethylamino)phenyl]methyl}-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-{[4-(diethylamino)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-4-fluorobenzamide
• 别名: N-(2-{7-[4-(diethylamino)benzyl]-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): 0.11553243
• LogD (pH = 7.4): 2.2276726
• Log P: 2.9958546
• 摩尔折射率: 136.0947 cm^3
• 极化性: 49.971355 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.26
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6