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

• ChemBase编号: 487541
• 分子式: C19H23ClN6O
• 平均质量: 386.87852
• 单一同位素质量: 386.16218707
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)NC(c1c(nn(c1)C)C)C
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)Cl)C)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C19H23ClN6O/c1-12-8-18(26(23-12)10-15-6-5-7-16(20)9-15)22-19(27)21-13(2)17-11-25(4)24-14(17)3/h5-9,11,13H,10H2,1-4H3,(H2,21,22,27)
• InChIKey: PPZBICVMFDTBMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.262776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.777237
• LogD (pH = 7.4): 2.7783887
• Log P: 2.778404
• 摩尔折射率: 129.1863 cm^3
• 极化性: 39.921776 Å^3
• 极化表面积: 76.77 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: 2.93
• LOG S: -4.52
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5