1-(cyclohexylmethyl)-N-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 361011
• 分子式: C25H35N5O2S
• 平均质量: 469.6427
• 单一同位素质量: 469.25114639
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)c2sccc2)CC1)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C(=O)c1cccs1)CC1CCCCC1
• InChI: InChI=1S/C25H35N5O2S/c1-26-24(31)23-20-16-19(9-10-21(20)30(27-23)17-18-6-3-2-4-7-18)28-11-13-29(14-12-28)25(32)22-8-5-15-33-22/h5,8,15,18-19H,2-4,6-7,9-14,16-17H2,1H3,(H,26,31)
• InChIKey: DUKBVCCWCJZFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-5-[4-(2-thienylcarbonyl)-1-piperazinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5775344
• LogD (pH = 7.4): 3.3284988
• Log P: 3.3550014
• 摩尔折射率: 143.1012 cm^3
• 极化性: 49.667843 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5