N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 505718
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C18H20N4OS2/c1-11-5-6-14-13(8-11)16(21-20-14)18(23)22(2)9-12-10-25-17(19-12)15-4-3-7-24-15/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: LIDBUQWXWMFLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N,5-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.251748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3751414
• LogD (pH = 7.4): 3.3752074
• Log P: 3.3752687
• 摩尔折射率: 111.392 cm^3
• 极化性: 38.32514 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4