N-cyclopropyl-2,4-difluoro-3-methoxy-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 447230
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(c(c(cc1)F)OC)F)C1CC1
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H21F2N3O2/c1-10-14(11(2)22(3)21-10)9-23(12-5-6-12)18(24)13-7-8-15(19)17(25-4)16(13)20/h7-8,12H,5-6,9H2,1-4H3
• InChIKey: HIPYSQHTJFVGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,4-difluoro-3-methoxy-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-2,4-difluoro-3-methoxy-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: N-cyclopropyl-2,4-difluoro-3-methoxy-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3457289
• LogD (pH = 7.4): 2.347774
• Log P: 2.3478
• 摩尔折射率: 102.2942 cm^3
• 极化性: 33.44397 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5