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

• ChemBase编号: 843820
• 分子式: C15H18N6OS2
• 平均质量: 362.47302
• 单一同位素质量: 362.09835123
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H18N6OS2/c1-10-17-20-15(24-10)23-8-4-6-16-14(22)12-9-11(18-19-12)13-5-3-7-21(13)2/h3,5,7,9H,4,6,8H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: VHYPRSXPZYIPJM-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-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: 9.377635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4967952
• LogD (pH = 7.4): 1.492428
• Log P: 1.4968649
• 摩尔折射率: 98.9029 cm^3
• 极化性: 37.282356 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.84
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7