N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 494974
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N5O2S2/c1-9-4-5-13(22-9)11-8-12(19-18-11)14(21)16-6-3-7-23-15-20-17-10(2)24-15/h4-5,8H,3,6-7H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: APXPGVIWQAICRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5328382
• LogD (pH = 7.4): 1.512242
• Log P: 1.5331116
• 摩尔折射率: 96.9105 cm^3
• 极化性: 36.48781 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7