1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]urea

• ChemBase编号: 560623
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Nc1cc(nn1C)C(C)(C)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H26N6O2/c1-19(2,3)15-10-16(25(6)22-15)21-17(26)20-11-12-7-8-13-14(9-12)24(5)18(27)23(13)4/h7-10H,11H2,1-6H3,(H2,20,21,26)
• InChIKey: VRTDTVLBLWBLLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.535499
• LogD (pH = 7.4): 2.535776
• Log P: 2.5357797
• 摩尔折射率: 115.7262 cm^3
• 极化性: 38.92671 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: 2.44
• LOG S: -3.98
• 极化表面积: 85.88 Å^2
• 可自由旋转的化学键: 4