2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 443325
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C20H28N4O/c1-14-7-6-8-15(13-14)19(24(2)3)20(25)21-12-11-18-16-9-4-5-10-17(16)22-23-18/h6-8,13,19H,4-5,9-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: WDFPNBCAPUBDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.362836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0120136
• LogD (pH = 7.4): 2.5879097
• Log P: 2.8695252
• 摩尔折射率: 102.292 cm^3
• 极化性: 38.754787 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6