1-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(propan-2-yl)urea

• ChemBase编号: 727958
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)NC(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)NC(C)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)22-19(25)23-17-10-20(3,4)11-18-16(17)12-21-24(18)14-6-8-15(26-5)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3,(H2,22,23,25)
• InChIKey: MSTCILQMPCUUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]urea
• 别名: N-isopropyl-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: 14.70315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8493986
• LogD (pH = 7.4): 2.8494735
• Log P: 2.8494744
• 摩尔折射率: 102.7779 cm^3
• 极化性: 39.865936 Å^3
• 极化表面积: 68.18 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: 3.5
• LOG S: -4.79
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4