3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 533434
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCc1nc2n(c1)cccc2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C26H29N5O2/c1-26(2)14-22(29-25(32)12-7-18-17-30-13-5-4-6-24(30)28-18)21-16-27-31(23(21)15-26)19-8-10-20(33-3)11-9-19/h4-6,8-11,13,16-17,22H,7,12,14-15H2,1-3H3,(H,29,32)
• InChIKey: KPUPHUGSGTXTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.130116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3856344
• LogD (pH = 7.4): 3.0977159
• Log P: 3.125089
• 摩尔折射率: 128.8146 cm^3
• 极化性: 49.442013 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.9
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5