5-(1H-pyrazol-1-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 715655
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc(cs1)CNC(=O)c1oc(cc1)Cn1nccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N5O2S/c23-16(15-5-4-14(24-15)11-22-9-3-6-19-22)18-10-13-12-25-17(20-13)21-7-1-2-8-21/h3-6,9,12H,1-2,7-8,10-11H2,(H,18,23)
• InChIKey: KJZCGQHEGFXGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-1-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(pyrazol-1-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide
• 别名: 5-(1H-pyrazol-1-ylmethyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.984682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8424758
• LogD (pH = 7.4): 1.8429658
• Log P: 1.8429723
• 摩尔折射率: 106.5592 cm^3
• 极化性: 35.257168 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.36
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6