N-[(1-benzylpiperidin-4-yl)methyl]-1-(difluoromethyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 837975
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1ccnn1C(F)F)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24F2N4O/c1-23(18(26)17-7-10-22-25(17)19(20)21)13-16-8-11-24(12-9-16)14-15-5-3-2-4-6-15/h2-7,10,16,19H,8-9,11-14H2,1H3
• InChIKey: HWDCQKFYHCINDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-1-(difluoromethyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(difluoromethyl)-N-methylpyrazole-3-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-1-(difluoromethyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43705487
• LogD (pH = 7.4): 1.1619725
• Log P: 2.7577376
• 摩尔折射率: 108.6013 cm^3
• 极化性: 36.375214 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6