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

• ChemBase编号: 384415
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)oc(cc1)Cn1nccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H17N5O3/c1-23(12-16-11-17(22-27-16)14-5-8-20-9-6-14)19(25)18-4-3-15(26-18)13-24-10-2-7-21-24/h2-11H,12-13H2,1H3
• InChIKey: XWUUAYWCTZLNLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2233304
• LogD (pH = 7.4): 1.2281798
• Log P: 1.228242
• 摩尔折射率: 109.2536 cm^3
• 极化性: 37.526173 Å^3
• 极化表面积: 90.19 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.01
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6