1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 484837
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-23-13-11-20-17(23)10-7-12-24(2)19(26)22-18-16(14-21-25(18)3)15-8-5-4-6-9-15/h4-6,8-9,11,13-14H,7,10,12H2,1-3H3,(H,22,26)
• InChIKey: BRSDUTWSNXGIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-methyl-3-(2-methyl-4-phenylpyrazol-3-yl)-1-[3-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.097436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1840663
• LogD (pH = 7.4): 1.8791063
• Log P: 1.9176588
• 摩尔折射率: 113.9295 cm^3
• 极化性: 39.559532 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6