N-(1-{7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide

• ChemBase编号: 359041
• 分子式: C28H36FN5O2
• 平均质量: 493.6161432
• 单一同位素质量: 493.28530364
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)OC)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C28H36FN5O2/c1-18(2)12-24(30-28(35)22-14-19(3)13-20(4)15-22)27-32-31-26-8-9-33(10-11-34(26)27)17-21-6-7-23(29)25(16-21)36-5/h6-7,13-16,18,24H,8-12,17H2,1-5H3,(H,30,35)
• InChIKey: OUANBEDGGGMDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide
• IUPAC传统名: N-(1-{7-[(4-fluoro-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide
• 别名: N-{1-[7-(4-fluoro-3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3407516
• LogD (pH = 7.4): 4.074372
• Log P: 4.629228
• 摩尔折射率: 142.1826 cm^3
• 极化性: 53.039104 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.57
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6