1-methyl-5-(piperidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 392198
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCC1)C)N1CCSCC1
• InChI: InChI=1S/C18H28N4OS/c1-20-16-6-5-14(21-7-3-2-4-8-21)13-15(16)17(19-20)18(23)22-9-11-24-12-10-22/h14H,2-13H2,1H3
• InChIKey: NQCPXRJOWBYSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(piperidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-(piperidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-(1-piperidinyl)-3-(4-thiomorpholinylcarbonyl)-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): -1.1675652
• LogD (pH = 7.4): 0.54699016
• Log P: 1.8348494
• 摩尔折射率: 111.8733 cm^3
• 极化性: 37.929115 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2