3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methylurea

• ChemBase编号: 416947
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(NC(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)n(ncc1)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)Nc1ccnn1C1CCCC1)C
• InChI: InChI=1S/C18H21FN6O/c1-24(11-16-21-14-7-6-12(19)10-15(14)22-16)18(26)23-17-8-9-20-25(17)13-4-2-3-5-13/h6-10,13H,2-5,11H2,1H3,(H,21,22)(H,23,26)
• InChIKey: VOOKZMXCCGPCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-1-methylurea
• 别名: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.064957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2736678
• LogD (pH = 7.4): 2.420856
• Log P: 2.4232154
• 摩尔折射率: 107.0275 cm^3
• 极化性: 36.97316 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4