3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]urea

• ChemBase编号: 847646
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C20H23FN6O/c21-15-6-7-16-17(12-15)25-18(24-16)8-10-22-20(28)26-19-9-11-23-27(19)13-14-4-2-1-3-5-14/h1-2,6-7,9,11-12,14H,3-5,8,10,13H2,(H,24,25)(H2,22,26,28)
• InChIKey: QQLCFTZOOTUJBO-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-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.399744
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5675344
• LogD (pH = 7.4): 2.8294103
• Log P: 2.8342118
• 摩尔折射率: 117.2786 cm^3
• 极化性: 40.403927 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 3.73
• LOG S: -5.17
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6