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

• ChemBase编号: 696821
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1cc3c(OCO3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27N3O3/c1-16-5-3-7-21(17(16)2)28-22-8-4-6-20(19(22)14-26-28)27-25(29)12-10-18-9-11-23-24(13-18)31-15-30-23/h3,5,7,9,11,13-14,20H,4,6,8,10,12,15H2,1-2H3,(H,27,29)
• InChIKey: DVBIFNDCLSHUHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.68547
• LogD (pH = 7.4): 4.6855497
• Log P: 4.6855507
• 摩尔折射率: 119.7224 cm^3
• 极化性: 46.275906 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5