1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 619756
• 分子式: C14H23N7O2
• 平均质量: 321.37812
• 单一同位素质量: 321.19132301
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1nnc([nH]1)CC(C)C
• InChI: InChI=1S/C14H23N7O2/c1-9(2)7-12-17-13(20-19-12)18-14(22)16-10(8-23-4)11-5-6-15-21(11)3/h5-6,9-10H,7-8H2,1-4H3,(H3,16,17,18,19,20,22)
• InChIKey: CQHGUWKDJRGULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]urea
• 别名: N-(5-isobutyl-4H-1,2,4-triazol-3-yl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.657551
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.34605566
• LogD (pH = 7.4): 0.3259548
• Log P: 0.34672925
• 摩尔折射率: 99.4631 cm^3
• 极化性: 32.19073 Å^3
• 极化表面积: 109.75 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: 3
• Log P: 0.71
• LOG S: -2.15
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 7