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

• ChemBase编号: 524452
• 分子式: C25H35N5OS
• 平均质量: 453.6433
• 单一同位素质量: 453.25623177
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2cc(ccc2)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H35N5OS/c1-19-4-3-5-20(16-19)18-28-8-10-29(11-9-28)21-6-7-23-22(17-21)24(26-27(23)2)25(31)30-12-14-32-15-13-30/h3-5,16,21H,6-15,17-18H2,1-2H3
• InChIKey: UYZWOYVGPLCLAQ-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-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-[4-(3-methylbenzyl)-1-piperazinyl]-3-(4-thiomorpholinylcarbonyl)-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): 0.38075376
• LogD (pH = 7.4): 2.154535
• Log P: 3.0694973
• 摩尔折射率: 145.4352 cm^3
• 极化性: 50.808247 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: 2.8
• LOG S: -4.15
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4