1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 564782
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(ncc1)Cc1c(OC)cccc1)NC(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)NCc1cncn1C1CC1
• InChI: InChI=1S/C19H22N6O2/c1-27-17-5-3-2-4-14(17)12-25-18(8-9-22-25)23-19(26)21-11-16-10-20-13-24(16)15-6-7-15/h2-5,8-10,13,15H,6-7,11-12H2,1H3,(H2,21,23,26)
• InChIKey: WIKLXHVEILEELO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93062574
• LogD (pH = 7.4): 1.3695861
• Log P: 1.4002844
• 摩尔折射率: 113.2797 cm^3
• 极化性: 38.169018 Å^3
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.7
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7