N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 387038
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)Cc1sccc1C
• InChI: InChI=1S/C15H15N3OS/c1-10-7-8-20-13(10)9-18(2)15(19)14-11-5-3-4-6-12(11)16-17-14/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: VKNZZTISXHEGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.19651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1309175
• LogD (pH = 7.4): 3.13025
• Log P: 3.1309264
• 摩尔折射率: 81.1166 cm^3
• 极化性: 31.165974 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.78
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3