1-methyl-N-(2-phenylethyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 487638
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nccs1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1nccs1)C)NCCc1ccccc1
• InChI: InChI=1S/C21H25N5OS/c1-26-18-8-7-16(24-14-19-22-11-12-28-19)13-17(18)20(25-26)21(27)23-10-9-15-5-3-2-4-6-15/h2-6,11-12,16,24H,7-10,13-14H2,1H3,(H,23,27)
• InChIKey: HOTVKGOOMLJXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(2-phenylethyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-(2-phenylethyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3382509
• LogD (pH = 7.4): 2.0225823
• Log P: 2.4861672
• 摩尔折射率: 122.6954 cm^3
• 极化性: 42.239307 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -5.5
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7