1-cyclopropyl-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 411546
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N(C1CC1)Cc1cn(nc1)C)c(c2)OC)C
• Canonical SMILES: COc1cc2n(C)c(=O)n(c2cc1NC(=O)N(C1CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N6O3/c1-22-10-12(9-20-22)11-25(13-5-6-13)18(26)21-14-7-15-16(8-17(14)28-4)24(3)19(27)23(15)2/h7-10,13H,5-6,11H2,1-4H3,(H,21,26)
• InChIKey: MUUGNOTXTNNIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-cyclopropyl-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.728914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0470713
• LogD (pH = 7.4): 1.0471312
• Log P: 1.0471516
• 摩尔折射率: 116.7501 cm^3
• 极化性: 38.990395 Å^3
• 极化表面积: 82.94 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: 1
• Log P: 0.68
• LOG S: -2.58
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 5