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

• ChemBase编号: 643049
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)NCC)(C)C
• Canonical SMILES: CCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N4O2/c1-5-20-18(24)22-16-10-19(2,3)11-17-15(16)12-21-23(17)13-6-8-14(25-4)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3,(H2,20,22,24)
• InChIKey: XZFFDWSTHPYIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea
• IUPAC传统名: 3-ethyl-1-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]urea
• 别名: N-ethyl-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: 14.691625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4328234
• LogD (pH = 7.4): 2.4328983
• Log P: 2.4328995
• 摩尔折射率: 98.3591 cm^3
• 极化性: 38.02404 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: 3.15
• LOG S: -4.39
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4