methyl 3-(3-{2-[(4-methylphenyl)formamido]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzoate

• ChemBase编号: 325966
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(C(=O)c1cc(C(=O)OC)ccc1)CC2
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H27N5O4/c1-17-6-8-18(9-7-17)23(31)26-12-10-21-27-28-22-11-13-29(14-15-30(21)22)24(32)19-4-3-5-20(16-19)25(33)34-2/h3-9,16H,10-15H2,1-2H3,(H,26,31)
• InChIKey: YUWYGZMGMREVCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9049042
• LogD (pH = 7.4): 1.9049859
• Log P: 1.904987
• 摩尔折射率: 129.3481 cm^3
• 极化性: 47.654602 Å^3
• 极化表面积: 106.42 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -6.72
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6