2-methyl-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenol

• ChemBase编号: 588772
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1c(c(O)ccc1)C)CC2
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-18(8-5-9-19(16)27)22(28)25-13-12-21-24-23-20(26(21)15-14-25)11-10-17-6-3-2-4-7-17/h2-9,27H,10-15H2,1H3
• InChIKey: SYBPBVQGDPLINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenol
• IUPAC传统名: 2-methyl-3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenol
• 别名: 2-methyl-3-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.277125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8903456
• LogD (pH = 7.4): 2.885252
• Log P: 2.8909492
• 摩尔折射率: 110.4532 cm^3
• 极化性: 40.818134 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4