3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 433117
• 分子式: C15H25N7OS
• 平均质量: 351.4703
• 单一同位素质量: 351.18412946
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCCn1nc(cc1NC(=O)NCCSc1nnc(n1CC)C)C
• InChI: InChI=1S/C15H25N7OS/c1-5-8-22-13(10-11(3)20-22)17-14(23)16-7-9-24-15-19-18-12(4)21(15)6-2/h10H,5-9H2,1-4H3,(H2,16,17,23)
• InChIKey: XQTGWAJMHCQNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 3-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(5-methyl-2-propylpyrazol-3-yl)urea
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N'-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.326395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1070727
• LogD (pH = 7.4): 1.1080549
• Log P: 1.108068
• 摩尔折射率: 110.2966 cm^3
• 极化性: 36.211956 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.94
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8