3-butyl-1-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

• ChemBase编号: 331888
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)NCCCC)(C)C
• Canonical SMILES: CCCCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O2/c1-5-6-11-22-20(26)24-18-12-21(2,3)13-19-17(18)14-23-25(19)15-7-9-16(27-4)10-8-15/h7-10,14,18H,5-6,11-13H2,1-4H3,(H2,22,24,26)
• InChIKey: CKVWJTWFGIQUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea
• IUPAC传统名: 3-butyl-1-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]urea
• 别名: N-butyl-N'-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 14.785186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3999145
• LogD (pH = 7.4): 3.3999894
• Log P: 3.3999903
• 摩尔折射率: 107.4841 cm^3
• 极化性: 41.70824 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.5
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6