1,5-dimethyl (2S)-2-({4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]phenyl}formamido)pentanedioate

• ChemBase编号: 326711
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N[C@H](C(=O)OC)CCC(=O)OC)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C)CCC(=O)OC
• InChI: InChI=1S/C26H28N4O6/c1-16-5-10-21(17(2)13-16)25(33)28-19-14-27-30(15-19)20-8-6-18(7-9-20)24(32)29-22(26(34)36-4)11-12-23(31)35-3/h5-10,13-15,22H,11-12H2,1-4H3,(H,28,33)(H,29,32)/t22-/m0/s1
• InChIKey: HZOFRROMBYSUPM-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2S)-2-({4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]phenyl}formamido)pentanedioate
• IUPAC传统名: 1,5-dimethyl (2S)-2-({4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]phenyl}formamido)pentanedioate
• 别名: dimethyl N-(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)-L-glutamate

理论计算性质

JChem

• Acid pKa: 14.596245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2374845
• LogD (pH = 7.4): 3.237493
• Log P: 3.2374933
• 摩尔折射率: 134.9178 cm^3
• 极化性: 50.836414 Å^3
• 极化表面积: 128.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.76
• LOG S: -7.81
• 极化表面积: 128.62 Å^2
• 可自由旋转的化学键: 9