2-({3-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 390552
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(NCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)21-10-18-19-14(21)9-20(3)16(24)12-5-4-6-13(7-12)17-8-15(22)23/h4-7,10-11,17H,8-9H2,1-3H3,(H,22,23)
• InChIKey: KJUSOYNERNBWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: [(3-{[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.5230653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7533045
• LogD (pH = 7.4): -3.2902865
• Log P: -0.7849629
• 摩尔折射率: 92.3829 cm^3
• 极化性: 33.217106 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.73
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7