N-methyl-2-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 747543
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H22N4OS/c1-3-6-15-17-14(10-22-15)16(21)20(2)9-13-11-7-4-5-8-12(11)18-19-13/h10H,3-9H2,1-2H3,(H,18,19)
• InChIKey: KDGZQVLTWNSBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-propyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9104133
• LogD (pH = 7.4): 2.910526
• Log P: 2.9105275
• 摩尔折射率: 88.7263 cm^3
• 极化性: 32.98604 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5