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

• ChemBase编号: 701022
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H28N4OS/c1-20-16-5-3-2-4-15(16)17(19-20)18(23)22-8-6-14(7-9-22)21-10-12-24-13-11-21/h14H,2-13H2,1H3
• InChIKey: JGFVAMOPJYSELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2017295
• LogD (pH = 7.4): 0.5461301
• Log P: 1.6892614
• 摩尔折射率: 111.7861 cm^3
• 极化性: 37.929806 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2