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

• ChemBase编号: 855061
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2cc(ccc2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H35N5O/c1-19-6-5-7-20(16-19)18-28-12-14-29(15-13-28)21-8-9-23-22(17-21)24(26-27(23)2)25(31)30-10-3-4-11-30/h5-7,16,21H,3-4,8-15,17-18H2,1-2H3
• InChIKey: KFCDSEKLWNCSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-[4-(3-methylbenzyl)-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): 0.4253885
• LogD (pH = 7.4): 2.1991696
• Log P: 3.114136
• 摩尔折射率: 137.6161 cm^3
• 极化性: 47.7471 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4