3-(5-methylthiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 520661
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H18N6OS/c1-12-7-8-15(26-12)13-11-14(21-20-13)18(25)19-9-4-6-17-23-22-16-5-2-3-10-24(16)17/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,19,25)(H,20,21)
• InChIKey: OZPPHCDLJVPIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8766364
• LogD (pH = 7.4): 1.8663619
• Log P: 1.8769972
• 摩尔折射率: 103.797 cm^3
• 极化性: 38.555237 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.47
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6