1-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-propylurea

• ChemBase编号: 780364
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)NCCC)(C)C
• Canonical SMILES: CCCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-4-10-20-18(24)22-16-11-19(2,3)12-17-15(16)13-21-23(17)14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H2,20,22,24)
• InChIKey: YCTUHJLTNARBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-propylurea
• IUPAC传统名: 1-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-propylurea
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N'-propylurea

理论计算性质

JChem

• Acid pKa: 15.018414
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.113017
• LogD (pH = 7.4): 3.113092
• Log P: 3.1130931
• 摩尔折射率: 96.4199 cm^3
• 极化性: 37.357357 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.77
• LOG S: -4.8
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4