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

• ChemBase编号: 631390
• 分子式: C26H37N5OS
• 平均质量: 467.66988
• 单一同位素质量: 467.27188183
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(Cc2cc(ccc2)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1cccc(c1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H37N5OS/c1-3-31-24-8-7-22(18-23(24)25(27-31)26(32)30-13-15-33-16-14-30)29-11-9-28(10-12-29)19-21-6-4-5-20(2)17-21/h4-6,17,22H,3,7-16,18-19H2,1-2H3
• InChIKey: YRXMWUMBTQVUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-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): 0.73813015
• LogD (pH = 7.4): 2.5119302
• Log P: 3.4263053
• 摩尔折射率: 150.1838 cm^3
• 极化性: 52.650604 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 3.47
• LOG S: -4.4
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4