3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 347144
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)Nc1cc(n2nccc2)ccc1)C)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)n1cccn1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N6O/c1-14-18(15(2)23-22-14)9-5-11-24(3)19(26)21-16-7-4-8-17(13-16)25-12-6-10-20-25/h4,6-8,10,12-13H,5,9,11H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: FMQPTDCHQHHGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.5033998
• 摩尔折射率: 105.15 cm^3
• 极化性: 38.8681 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.197803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4998977
• LogD (pH = 7.4): 2.5033548

Provided by Chembridge

• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2