3-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-[1-(methoxymethyl)cyclopentyl]urea

• ChemBase编号: 491667
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1(ncc(c1)NC(=O)NC1(COC)CCCC1)Cc1c(F)cccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-25-13-18(8-4-5-9-18)22-17(24)21-15-10-20-23(12-15)11-14-6-2-3-7-16(14)19/h2-3,6-7,10,12H,4-5,8-9,11,13H2,1H3,(H2,21,22,24)
• InChIKey: JPVXQJHBLGGDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-[1-(methoxymethyl)cyclopentyl]urea
• IUPAC传统名: 3-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-1-[1-(methoxymethyl)cyclopentyl]urea
• 别名: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-N'-[1-(methoxymethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 11.376187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6275983
• LogD (pH = 7.4): 2.627573
• Log P: 2.627617
• 摩尔折射率: 105.5731 cm^3
• 极化性: 35.222645 Å^3
• 极化表面积: 68.18 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: 2.3
• LOG S: -3.69
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6