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

• ChemBase编号: 479102
• 分子式: C20H28FN5O2
• 平均质量: 389.4670232
• 单一同位素质量: 389.22270338
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(c(cc1)F)OC)CC2
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)CCNC(=O)C(C)C
• InChI: InChI=1S/C20H28FN5O2/c1-14(2)20(27)22-8-6-18-23-24-19-7-9-25(10-11-26(18)19)13-15-4-5-16(21)17(12-15)28-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,22,27)
• InChIKey: MQGWDDURQZJADA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.459036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92457145
• LogD (pH = 7.4): 0.81817424
• Log P: 1.4058714
• 摩尔折射率: 107.163 cm^3
• 极化性: 40.171448 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: -0.06
• LOG S: -3.39
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5