N-cyclopropyl-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-3-carboxamide

• ChemBase编号: 461101
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)c(occ1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccoc1C)C1CC1
• InChI: InChI=1S/C14H17N3O2/c1-10-13(5-6-19-10)14(18)17(12-3-4-12)9-11-7-15-16(2)8-11/h5-8,12H,3-4,9H2,1-2H3
• InChIKey: RKXIGYAATVNILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]furan-3-carboxamide
• 别名: N-cyclopropyl-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2288624
• LogD (pH = 7.4): 1.2289418
• Log P: 1.2289428
• 摩尔折射率: 83.3201 cm^3
• 极化性: 26.622252 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.77
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4