5-(1H-pyrazol-1-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}furan-2-carboxamide

• ChemBase编号: 652502
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCCNc1cccnc1
• InChI: InChI=1S/C16H17N5O2/c22-16(19-9-8-18-13-3-1-6-17-11-13)15-5-4-14(23-15)12-21-10-2-7-20-21/h1-7,10-11,18H,8-9,12H2,(H,19,22)
• InChIKey: WETXVKKKILDDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-1-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(pyrazol-1-ylmethyl)-N-[2-(pyridin-3-ylamino)ethyl]furan-2-carboxamide
• 别名: 5-(1H-pyrazol-1-ylmethyl)-N-[2-(pyridin-3-ylamino)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.176091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.039606616
• LogD (pH = 7.4): 0.23158665
• Log P: 0.2369697
• 摩尔折射率: 97.9434 cm^3
• 极化性: 31.748238 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.0
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7