1-(3-chloro-2-propoxyphenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 331409
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1c(c(Cl)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21ClN4O2/c1-4-8-23-15-13(17)6-5-7-14(15)19-16(22)18-9-12-10(2)20-21-11(12)3/h5-7H,4,8-9H2,1-3H3,(H,20,21)(H2,18,19,22)
• InChIKey: MHYZZSRALBVWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-propoxyphenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(3-chloro-2-propoxyphenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• 别名: N-(3-chloro-2-propoxyphenyl)-N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.810837
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.783553
• LogD (pH = 7.4): 2.7863274
• Log P: 2.786379
• 摩尔折射率: 93.0762 cm^3
• 极化性: 34.391537 Å^3
• 极化表面积: 79.04 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: 3.87
• LOG S: -4.96
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6