1-methyl-5-[4-(4-methylphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 717637
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2ccc(cc2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H33N5O/c1-18-5-7-19(8-6-18)27-13-15-28(16-14-27)20-9-10-22-21(17-20)23(25-26(22)2)24(30)29-11-3-4-12-29/h5-8,20H,3-4,9-17H2,1-2H3
• InChIKey: NRZXHYKKAJFLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(4-methylphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-[4-(4-methylphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-[4-(4-methylphenyl)-1-piperazinyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0416309
• LogD (pH = 7.4): 2.7630477
• Log P: 3.2807832
• 摩尔折射率: 133.502 cm^3
• 极化性: 45.519024 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -5.29
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3