1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-propylurea

• ChemBase编号: 486111
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)NCCC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCCNC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C19H26N4O/c1-4-11-20-19(24)22-16-8-6-10-18-15(16)12-21-23(18)17-9-5-7-13(2)14(17)3/h5,7,9,12,16H,4,6,8,10-11H2,1-3H3,(H2,20,22,24)
• InChIKey: LZZHHKVXPOMRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-propylurea
• IUPAC传统名: 1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-propylurea
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-propylurea

理论计算性质

JChem

• Acid pKa: 14.996099
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5527892
• LogD (pH = 7.4): 3.5528686
• Log P: 3.5528696
• 摩尔折射率: 97.4786 cm^3
• 极化性: 37.200188 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: 3.66
• LOG S: -4.71
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4