1-methyl-N-(2-phenylethyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 701129
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c12c(nn(c1CCC(C2)N1CCSCC1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCSCC1)C)NCCc1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-24-19-8-7-17(25-11-13-27-14-12-25)15-18(19)20(23-24)21(26)22-10-9-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H,22,26)
• InChIKey: NHSQCJLUNQAXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(2-phenylethyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-(2-phenylethyl)-5-(4-thiomorpholinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55755085
• LogD (pH = 7.4): 2.2728922
• Log P: 2.7739415
• 摩尔折射率: 124.2022 cm^3
• 极化性: 42.721928 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5