N-cyclopropyl-5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 436348
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NC4CC4)cc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1snnc1C)NC1CC1
• InChI: InChI=1S/C16H18N4O2S2/c1-9-14(24-19-18-9)16(22)20-8-2-3-11(20)12-6-7-13(23-12)15(21)17-10-4-5-10/h6-7,10-11H,2-5,8H2,1H3,(H,17,21)
• InChIKey: PANUSVGZSOEKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8990246
• LogD (pH = 7.4): 1.8990247
• Log P: 1.8990248
• 摩尔折射率: 93.2875 cm^3
• 极化性: 34.541313 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4