N,N-dimethyl-5-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)furan-2-carboxamide

• ChemBase编号: 651907
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2oc(C(=O)N(C)C)cc2)ccc1
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C20H19N5O3/c1-13-21-19(23-28-13)12-25-10-9-16(22-25)14-5-4-6-15(11-14)17-7-8-18(27-17)20(26)24(2)3/h4-11H,12H2,1-3H3
• InChIKey: IMUOOSYWEMHUDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4215877
• LogD (pH = 7.4): 2.4216807
• Log P: 2.421682
• 摩尔折射率: 115.1821 cm^3
• 极化性: 40.644905 Å^3
• 极化表面积: 90.19 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.22
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 5