N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]furan-2-carboxamide

• ChemBase编号: 547716
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCCCOc1cccnc1
• InChI: InChI=1S/C18H19N5O4/c24-17(20-7-3-9-26-15-4-1-6-19-11-15)13-23-12-14(10-21-23)22-18(25)16-5-2-8-27-16/h1-2,4-6,8,10-12H,3,7,9,13H2,(H,20,24)(H,22,25)
• InChIKey: QFXBLRWCEIWYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]furan-2-carboxamide
• IUPAC传统名: N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)pyrazol-4-yl]furan-2-carboxamide
• 别名: N-[1-(2-oxo-2-{[3-(3-pyridinyloxy)propyl]amino}ethyl)-1H-pyrazol-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.017606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13558388
• LogD (pH = 7.4): -0.06669157
• Log P: -0.065708995
• 摩尔折射率: 108.95 cm^3
• 极化性: 36.491142 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.02
• LOG S: -3.39
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9