3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea

• ChemBase编号: 328380
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(NC(=O)N(Cc2ncc(cc2)CC)C)n(ncc1)CC1CC=CCC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1ccnn1CC1CCC=CC1)C
• InChI: InChI=1S/C20H27N5O/c1-3-16-9-10-18(21-13-16)15-24(2)20(26)23-19-11-12-22-25(19)14-17-7-5-4-6-8-17/h4-5,9-13,17H,3,6-8,14-15H2,1-2H3,(H,23,26)
• InChIKey: WDGNVSJNLRCLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea
• 别名: N'-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.228268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0917456
• LogD (pH = 7.4): 3.1398852
• Log P: 3.140538
• 摩尔折射率: 115.9851 cm^3
• 极化性: 39.13315 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6