3-methyl-1-[(3-methylphenyl)methyl]-4-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 478593
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(C(=O)N(Cc2cc(ccc2)C)CC1)C)C(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C23H30N4O2/c1-16-6-5-7-18(14-16)15-26-12-13-27(17(2)23(26)29)22(28)11-10-21-19-8-3-4-9-20(19)24-25-21/h5-7,14,17H,3-4,8-13,15H2,1-2H3,(H,24,25)
• InChIKey: KJNBZGNHZTYVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8430612
• LogD (pH = 7.4): 2.8439355
• Log P: 2.8439467
• 摩尔折射率: 114.2384 cm^3
• 极化性: 43.233368 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5