methyl 4-methoxy-3-[({1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)amino]benzoate

• ChemBase编号: 681388
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)Nc1cc(C(=O)OC)ccc1OC)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NC(c1nncn1C(C)C)C)OC
• InChI: InChI=1S/C17H23N5O4/c1-10(2)22-9-18-21-15(22)11(3)19-17(24)20-13-8-12(16(23)26-5)6-7-14(13)25-4/h6-11H,1-5H3,(H2,19,20,24)
• InChIKey: WCYDXTXBVYJZPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2313272
• LogD (pH = 7.4): 1.2314136
• Log P: 1.2314336
• 摩尔折射率: 98.6515 cm^3
• 极化性: 36.172485 Å^3
• 极化表面积: 107.37 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: 6
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.57
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7