3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-methylurea

• ChemBase编号: 554890
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c([nH]c2c1ccc(NC(=O)N(CCc1c([nH]nc1C)C)C)c2)CC
• Canonical SMILES: CCc1[nH]c2c(n1)ccc(c2)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H24N6O/c1-5-17-20-15-7-6-13(10-16(15)21-17)19-18(25)24(4)9-8-14-11(2)22-23-12(14)3/h6-7,10H,5,8-9H2,1-4H3,(H,19,25)(H,20,21)(H,22,23)
• InChIKey: FPTKTSCRXAVNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-methylurea
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(2-ethyl-3H-1,3-benzodiazol-5-yl)-3-methylurea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(2-ethyl-1H-benzimidazol-6-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.249487
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3597728
• LogD (pH = 7.4): 2.055993
• Log P: 2.0828714
• 摩尔折射率: 100.1654 cm^3
• 极化性: 37.86746 Å^3
• 极化表面积: 89.7 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: 3
• Log P: 2.08
• LOG S: -3.46
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5