N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 494325
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: n1(c2c(C(NC(=O)CC3CCN(CC3)C(C)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C26H38N4O/c1-18(2)29-12-10-20(11-13-29)14-25(31)28-22-15-26(4,5)16-24-21(22)17-27-30(24)23-9-7-6-8-19(23)3/h6-9,17-18,20,22H,10-16H2,1-5H3,(H,28,31)
• InChIKey: QUESWMCIWHQLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.768529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97089034
• LogD (pH = 7.4): 2.3810856
• Log P: 4.305664
• 摩尔折射率: 128.0839 cm^3
• 极化性: 49.85475 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4