5-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indazole-3-carboxamide

• ChemBase编号: 617038
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H18N4O2S/c1-10-14(23-9-17-10)6-7-20(2)16(21)15-12-8-11(22-3)4-5-13(12)18-19-15/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
• InChIKey: ONHHHJCQCDHIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indazole-3-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indazole-3-carboxamide
• 别名: 5-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 90.0981 cm^3
• 极化性: 34.66007 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.406326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7578824
• LogD (pH = 7.4): 1.7577944
• Log P: 1.7582159

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.14