1-[(3,5-dimethylphenyl)methyl]-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 338261
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C22H28N4O2/c1-15-10-16(2)12-17(11-15)13-25-8-9-26(14-20(25)27)22(28)21-18-6-4-5-7-19(18)23-24(21)3/h10-12H,4-9,13-14H2,1-3H3
• InChIKey: MAVJKYIMNQXNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402412
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6433797
• LogD (pH = 7.4): 2.6434524
• Log P: 2.6434534
• 摩尔折射率: 121.1953 cm^3
• 极化性: 41.031006 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3