1-[(5-ethylpyridin-2-yl)methyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-methylurea

• ChemBase编号: 830113
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1c(OC)nn(c1C)C)C
• InChI: InChI=1S/C16H23N5O2/c1-6-12-7-8-13(17-9-12)10-20(3)16(22)18-14-11(2)21(4)19-15(14)23-5/h7-9H,6,10H2,1-5H3,(H,18,22)
• InChIKey: HFXLZSXCQMKUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-methylurea
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.332594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8864927
• LogD (pH = 7.4): 1.9340998
• Log P: 1.9352331
• 摩尔折射率: 101.7966 cm^3
• 极化性: 33.35707 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5