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

• ChemBase编号: 327061
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCCc1n(ncc1)C)C)C
• Canonical SMILES: O=C(Nc1cc2n(C)c(=O)n(c2cc1C)C)NCCc1ccnn1C
• InChI: InChI=1S/C17H22N6O2/c1-11-9-14-15(22(3)17(25)21(14)2)10-13(11)20-16(24)18-7-5-12-6-8-19-23(12)4/h6,8-10H,5,7H2,1-4H3,(H2,18,20,24)
• InChIKey: ALYKMQBRQFOVMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0088463
• LogD (pH = 7.4): 1.0089628
• Log P: 1.0089644
• 摩尔折射率: 107.9631 cm^3
• 极化性: 35.260002 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.8
• 极化表面积: 85.88 Å^2
• 可自由旋转的化学键: 4