N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 397495
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCc1c(n(nc1C)C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H33N5O2/c1-16-20(17(2)29(5)28-16)11-12-24(31)27-22-13-25(3,4)14-23-21(22)15-26-30(23)18-7-9-19(32-6)10-8-18/h7-10,15,22H,11-14H2,1-6H3,(H,27,31)
• InChIKey: FMXSDCGYFSAGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.173289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2210648
• LogD (pH = 7.4): 3.223628
• Log P: 3.223661
• 摩尔折射率: 138.0046 cm^3
• 极化性: 48.574993 Å^3
• 极化表面积: 73.97 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: 3.45
• LOG S: -7.12
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5