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

• ChemBase编号: 603968
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C18H18N4O3S/c1-10-4-5-14(25-10)11-9-12(21-20-11)18(24)22-8-2-3-13(22)15-6-7-16(26-15)17(19)23/h4-7,9,13H,2-3,8H2,1H3,(H2,19,23)(H,20,21)
• InChIKey: YLOGWNNAMLSHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 105.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 98.3757 cm^3
• 极化性: 37.34556 Å^3
• 极化表面积: 105.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.657153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8740095
• LogD (pH = 7.4): 1.851511
• Log P: 1.8743057