ethyl 3,5-dimethyl-4-{[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 588975
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1c(C)[nH]c(c1C)C(=O)OCC)C
• InChI: InChI=1S/C17H24N4O3S/c1-6-8-9(3)15-20-21-17(25-15)19-14(22)12-10(4)13(18-11(12)5)16(23)24-7-2/h9,18H,6-8H2,1-5H3,(H,19,21,22)
• InChIKey: YPKFAKHSJLLDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-{[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-{[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-({[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]amino}carbonyl)-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.053079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8532915
• LogD (pH = 7.4): 3.8524103
• Log P: 3.8533037
• 摩尔折射率: 100.8412 cm^3
• 极化性: 36.57642 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.78
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8