N-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-5-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 673702
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: N1(C(=O)C2CCOCC2)C(c2sc(C(=O)NCc3nc(n[nH]3)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)CNC(=O)c1ccc(s1)C1CCCN1C(=O)C1CCOCC1
• InChI: InChI=1S/C19H25N5O3S/c1-12-21-17(23-22-12)11-20-18(25)16-5-4-15(28-16)14-3-2-8-24(14)19(26)13-6-9-27-10-7-13/h4-5,13-14H,2-3,6-11H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: UNFNSWZVZXNMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-5-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-5-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.52158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1243815
• LogD (pH = 7.4): 1.094121
• Log P: 1.1248434
• 摩尔折射率: 106.9084 cm^3
• 极化性: 39.917374 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.78
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5