1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 787509
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCc1cc(n[nH]1)C(C)(C)C)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCc1[nH]nc(c1)C(C)(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H26N6O3/c1-19(2,3)16-7-11(22-23-16)10-20-17(26)21-12-8-13-14(9-15(12)28-6)25(5)18(27)24(13)4/h7-9H,10H2,1-6H3,(H,22,23)(H2,20,21,26)
• InChIKey: ZYXBUUSZCDQOTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.853338
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0845795
• LogD (pH = 7.4): 2.085121
• Log P: 2.0851426
• 摩尔折射率: 107.5976 cm^3
• 极化性: 39.70725 Å^3
• 极化表面积: 102.59 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: 2.31
• LOG S: -3.99
• 极化表面积: 105.97 Å^2
• 可自由旋转的化学键: 5