N-methyl-5-(1-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 850528
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: s1c(C2N(Cc3oc(c4[nH]ncc4)cc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C18H20N4O2S/c1-19-18(23)17-7-6-16(25-17)14-3-2-10-22(14)11-12-4-5-15(24-12)13-8-9-20-21-13/h4-9,14H,2-3,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: ZRIDLEIUVJICPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28280094
• LogD (pH = 7.4): 1.4645525
• Log P: 2.0759757
• 摩尔折射率: 98.0431 cm^3
• 极化性: 37.894814 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5