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

• ChemBase编号: 415895
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(NC(=O)N(Cc2oc(cc2)C)C)n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C18H24N4O2/c1-14-8-9-16(24-14)13-21(2)18(23)20-17-10-11-19-22(17)12-15-6-4-3-5-7-15/h3-4,8-11,15H,5-7,12-13H2,1-2H3,(H,20,23)
• InChIKey: BCPKRZAMAKQSCD-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-methyl-1-[(5-methylfuran-2-yl)methyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
• 别名: N'-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.2264595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5784905
• LogD (pH = 7.4): 2.578555
• Log P: 2.5785565
• 摩尔折射率: 106.5626 cm^3
• 极化性: 35.067024 Å^3
• 极化表面积: 63.3 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.31
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5