3-(5-methylthiophen-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 719652
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C16H17N5OS/c1-9-2-5-15(23-9)13-7-14(21-20-13)16(22)18-11-3-4-12-10(6-11)8-17-19-12/h2,5,7-8,11H,3-4,6H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: NSMRDEGJWQPTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.990619
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3532119
• LogD (pH = 7.4): 2.3427324
• Log P: 2.353468
• 摩尔折射率: 90.9757 cm^3
• 极化性: 34.396717 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.91
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3