4-fluoro-N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 454947
• 分子式: C25H30FN5O2
• 平均质量: 451.5364032
• 单一同位素质量: 451.23835345
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H30FN5O2/c1-17-18(2)22(33-3)9-6-20(17)16-30-13-11-24-29-28-23(31(24)15-14-30)10-12-27-25(32)19-4-7-21(26)8-5-19/h4-9H,10-16H2,1-3H3,(H,27,32)
• InChIKey: URLKWBUTEBZZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 4-fluoro-N-{2-[7-(4-methoxy-2,3-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

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): 0.6083773
• LogD (pH = 7.4): 2.3687806
• Log P: 3.0433664
• 摩尔折射率: 128.7145 cm^3
• 极化性: 47.526924 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.56
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6