5-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 549232
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(c2sc(C(=O)N)cc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N4O2S/c1-11-13(12(2)21(3)20-11)6-9-17(23)22-10-4-5-14(22)15-7-8-16(25-15)18(19)24/h7-8,14H,4-6,9-10H2,1-3H3,(H2,19,24)
• InChIKey: FZUHIEOFRDAZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5382422
• LogD (pH = 7.4): 1.5407311
• Log P: 1.5407625
• 摩尔折射率: 109.803 cm^3
• 极化性: 36.930943 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.18
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5