3-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}urea

• ChemBase编号: 499139
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(Sc2c(NC(=O)NCc3n(C4CC4)cnc3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H22N6OS/c1-12-18(13(2)24-23-12)27-17-6-4-3-5-16(17)22-19(26)21-10-15-9-20-11-25(15)14-7-8-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,23,24)(H2,21,22,26)
• InChIKey: LOGZHJPXDFSZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[(3-cyclopropylimidazol-4-yl)methyl]-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}urea
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-N'-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.407432
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6693326
• LogD (pH = 7.4): 2.1094794
• Log P: 2.1401966
• 摩尔折射率: 110.1599 cm^3
• 极化性: 40.44432 Å^3
• 极化表面积: 87.63 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: 2.26
• LOG S: -3.92
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6