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

• ChemBase编号: 633951
• 分子式: C17H19N7O2S
• 平均质量: 385.44346
• 单一同位素质量: 385.13209388
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4nnn(c4)C)cc3)CCC2)n(ncc1)C
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccnn1C
• InChI: InChI=1S/C17H19N7O2S/c1-22-10-15(20-21-22)19-16(25)14-6-5-13(27-14)11-4-3-9-24(11)17(26)12-7-8-18-23(12)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,25)
• InChIKey: XYOQTIWJXQAVGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.121244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5877695
• LogD (pH = 7.4): 1.5877764
• Log P: 1.5877844
• 摩尔折射率: 125.3159 cm^3
• 极化性: 37.08176 Å^3
• 极化表面积: 97.94 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: 5
• 质子供体: 1
• Log P: 0.002
• LOG S: -3.32
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4