N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

• ChemBase编号: 756163
• 分子式: C14H19N7O3S
• 平均质量: 365.41076
• 单一同位素质量: 365.1270085
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C14H19N7O3S/c1-24-9-13-18-19-14(25-13)16-12(23)8-20-2-4-21(5-3-20)10-6-11(22)17-15-7-10/h6-7H,2-5,8-9H2,1H3,(H,17,22)(H,16,19,23)
• InChIKey: DGJRPWVDOJBXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]acetamide
• 别名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• 摩尔折射率: 95.7657 cm^3
• 极化性: 34.333935 Å^3
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.972715
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5957851
• LogD (pH = 7.4): -1.4568946
• Log P: -1.4537055

Provided by Chembridge

• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.71