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

• ChemBase编号: 336687
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N8O/c1-11-19-12(2)24(21-11)8-7-18-16(25)20-15-9-14(22-23(15)3)13-5-4-6-17-10-13/h4-6,9-10H,7-8H2,1-3H3,(H2,18,20,25)
• InChIKey: WLMSNDUMPMSPLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2648535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59178376
• LogD (pH = 7.4): 0.61084807
• Log P: 0.61109775
• 摩尔折射率: 116.49 cm^3
• 极化性: 35.864998 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.06
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5