1-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-[(3-methyloxetan-3-yl)methyl]urea

• ChemBase编号: 734886
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)NCC1(COC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccc(cc1)Cl)NCC1(C)COC1
• InChI: InChI=1S/C17H21ClN4O2/c1-12-7-20-22(8-13-3-5-14(18)6-4-13)15(12)21-16(23)19-9-17(2)10-24-11-17/h3-7H,8-11H2,1-2H3,(H2,19,21,23)
• InChIKey: DNHWOFKZANJAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-[(3-methyloxetan-3-yl)methyl]urea
• IUPAC传统名: 1-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-[(3-methyloxetan-3-yl)methyl]urea
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N'-[(3-methyloxetan-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.864211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6825914
• LogD (pH = 7.4): 2.6826415
• Log P: 2.6826422
• 摩尔折射率: 105.2913 cm^3
• 极化性: 35.503056 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 2.5
• LOG S: -3.88
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5