5-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 715454
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H19N5O2S/c1-22-8-2-4-13(22)11-10-12(21-20-11)18(25)23-9-3-5-14(23)15-6-7-16(26-15)17(19)24/h2,4,6-8,10,14H,3,5,9H2,1H3,(H2,19,24)(H,20,21)
• InChIKey: XBHBFTZENWVCQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.338406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8379871
• LogD (pH = 7.4): 1.8332058
• Log P: 1.8380591
• 摩尔折射率: 100.3681 cm^3
• 极化性: 38.14097 Å^3
• 极化表面积: 97.01 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.51
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 4