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

• ChemBase编号: 365478
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1n(ncc1)CC1CC=CCC1)N(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)Nc1ccnn1CC1CCC=CC1)C1CC1
• InChI: InChI=1S/C21H26N4O2/c26-19-8-4-7-17(13-19)14-24(18-9-10-18)21(27)23-20-11-12-22-25(20)15-16-5-2-1-3-6-16/h1-2,4,7-8,11-13,16,18,26H,3,5-6,9-10,14-15H2,(H,23,27)
• InChIKey: CKKGXIPMUVGZSQ-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-cyclopropyl-1-[(3-hydroxyphenyl)methyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-cyclopropyl-1-[(3-hydroxyphenyl)methyl]urea
• 别名: N'-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N-cyclopropyl-N-(3-hydroxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 9.414435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4806292
• LogD (pH = 7.4): 3.4765909
• Log P: 3.4807477
• 摩尔折射率: 118.2141 cm^3
• 极化性: 39.985847 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 3.19
• LOG S: -4.02
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6