3-(2,3-dihydro-1H-inden-2-yl)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-methylurea

• ChemBase编号: 463392
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N(C2Cc3c(C2)cccc3)C)cc1
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H26N4O/c1-16-12-17(2)27(25-16)15-18-8-10-21(11-9-18)24-23(28)26(3)22-13-19-6-4-5-7-20(19)14-22/h4-12,22H,13-15H2,1-3H3,(H,24,28)
• InChIKey: XXCLGIDNCFPILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-methylurea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-methylurea
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N'-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.495839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9180496
• LogD (pH = 7.4): 3.920782
• Log P: 3.9208174
• 摩尔折射率: 124.9957 cm^3
• 极化性: 42.42009 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4