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}ethyl)-2-methylpropanamide

• ChemBase编号: 516728
• 分子式: C20H28FN5O2
• 平均质量: 389.4670232
• 单一同位素质量: 389.22270338
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)OC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C20H28FN5O2/c1-13(2)20(27)22-14(3)19-24-23-18-7-8-25(9-10-26(18)19)12-15-5-6-16(21)17(11-15)28-4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,22,27)
• InChIKey: RNOQSOHSJDSNCK-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}ethyl)-2-methylpropanamide
• 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}ethyl)-2-methylpropanamide
• 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]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.887078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5508797
• LogD (pH = 7.4): 1.1827452
• Log P: 1.7376229
• 摩尔折射率: 106.9575 cm^3
• 极化性: 40.17034 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.38
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4