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

• ChemBase编号: 316105
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H26N4O3/c1-23-18-6-4-3-5-17(18)19(22-23)20(26)25-13-11-24(12-14-25)16-9-7-15(8-10-16)21(27)28-2/h7-10H,3-6,11-14H2,1-2H3
• InChIKey: JEYMFWILIAPREB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0429778
• LogD (pH = 7.4): 3.0430129
• Log P: 3.0430133
• 摩尔折射率: 119.5488 cm^3
• 极化性: 40.036144 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.15
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4