3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 841788
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCCc1n(ncc1)C)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NCCc1ccnn1C
• InChI: InChI=1S/C16H20N6O/c1-3-15-20-13-5-4-11(10-14(13)21-15)19-16(23)17-8-6-12-7-9-18-22(12)2/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,20,21)(H2,17,19,23)
• InChIKey: BPCXEJCQSLCYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.27283
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.62277454
• LogD (pH = 7.4): 1.3163464
• Log P: 1.3432395
• 摩尔折射率: 100.7314 cm^3
• 极化性: 34.262573 Å^3
• 极化表面积: 87.63 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: 1.14
• LOG S: -2.45
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5