1-methyl-5-(morpholin-4-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 319368
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(nn(c1CCC(C2)N1CCOCC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCOCC1)C)NCc1cccs1
• InChI: InChI=1S/C18H24N4O2S/c1-21-16-5-4-13(22-6-8-24-9-7-22)11-15(16)17(20-21)18(23)19-12-14-3-2-10-25-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,19,23)
• InChIKey: UYIYWTDOYOACOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(morpholin-4-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-(morpholin-4-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-(4-morpholinyl)-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.125899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7786461
• LogD (pH = 7.4): 1.7670437
• Log P: 1.8185024
• 摩尔折射率: 110.0515 cm^3
• 极化性: 37.19919 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.23
• LOG S: -4.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4