N-cyclobutyl-5-{1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 598640
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: N1(C(c2sc(C(=O)NC3CCC3)cc2)CCC1)C(=O)CCc1nnc([nH]1)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CCC1)CCc1nnc([nH]1)C
• InChI: InChI=1S/C19H25N5O2S/c1-12-20-17(23-22-12)9-10-18(25)24-11-3-6-14(24)15-7-8-16(27-15)19(26)21-13-4-2-5-13/h7-8,13-14H,2-6,9-11H2,1H3,(H,21,26)(H,20,22,23)
• InChIKey: NEDUQJBHUKQHGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.674289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82455593
• LogD (pH = 7.4): 0.82531834
• Log P: 0.82553387
• 摩尔折射率: 104.9044 cm^3
• 极化性: 39.196293 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.21
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6