1-(1H-1,2,3-benzotriazol-4-yl)-3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase编号: 449611
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1c2nn[nH]c2ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Nc1cccc2c1nn[nH]2)C
• InChI: InChI=1S/C16H21N7O/c1-4-23-11(3)12(10(2)21-23)8-9-17-16(24)18-13-6-5-7-14-15(13)20-22-19-14/h5-7H,4,8-9H2,1-3H3,(H2,17,18,24)(H,19,20,22)
• InChIKey: YNHTZRHYFLCTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazol-4-yl)-3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea
• IUPAC传统名: 1-(1H-1,2,3-benzotriazol-4-yl)-3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]urea
• 别名: N-1H-1,2,3-benzotriazol-4-yl-N'-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.489874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5550866
• LogD (pH = 7.4): 1.52474
• Log P: 1.5578569
• 摩尔折射率: 105.2553 cm^3
• 极化性: 35.15825 Å^3
• 极化表面积: 100.52 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: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.14
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5