3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 433876
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)n[nH]c2c1CCCC2
• Canonical SMILES: CC1CN(CCN1C(=O)c1n[nH]c2c1CCCC2)c1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-14-7-3-6-10-18(14)23-11-12-24(15(2)13-23)20(25)19-16-8-4-5-9-17(16)21-22-19/h3,6-7,10,15H,4-5,8-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: DKAFKZOURCZPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.933805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.837401
• LogD (pH = 7.4): 3.8457491
• Log P: 3.8458567
• 摩尔折射率: 101.7675 cm^3
• 极化性: 37.436478 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.52
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2