1-(2-chloro-3-methoxyphenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 829888
• 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)CCN(C(=O)Nc1c(c(OC)ccc1)Cl)C
• Canonical SMILES: COc1cccc(c1Cl)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-10-12(11(2)20-19-10)8-9-21(3)16(22)18-13-6-5-7-14(23-4)15(13)17/h5-7H,8-9H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: KBHBUNPBGWTGFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.910167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.415993
• LogD (pH = 7.4): 2.4193304
• Log P: 2.419386
• 摩尔折射率: 93.4553 cm^3
• 极化性: 34.403603 Å^3
• 极化表面积: 70.25 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: 3.06
• LOG S: -4.27
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5