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

• ChemBase编号: 452289
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCSCC1
• Canonical SMILES: CC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H30N4OS/c1-14-5-7-22(8-6-14)15-3-4-17-16(13-15)18(20-21(17)2)19(24)23-9-11-25-12-10-23/h14-15H,3-13H2,1-2H3
• InChIKey: LPZFPDRHODEBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methylpiperidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-(4-methylpiperidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-(4-methyl-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): -0.998519
• LogD (pH = 7.4): 0.65714794
• Log P: 2.1218686
• 摩尔折射率: 116.4219 cm^3
• 极化性: 39.768623 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: 1.7
• LOG S: -4.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2