1-(difluoromethyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 595619
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c1(nn(cc1)C(F)F)C(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccn(n1)C(F)F)CCc1ccccc1
• InChI: InChI=1S/C19H24F2N4O/c1-23-11-8-16(9-12-23)24(13-7-15-5-3-2-4-6-15)18(26)17-10-14-25(22-17)19(20)21/h2-6,10,14,16,19H,7-9,11-13H2,1H3
• InChIKey: ZHKCQHJMXAUHKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(difluoromethyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2821011
• LogD (pH = 7.4): 2.0496197
• Log P: 3.0516474
• 摩尔折射率: 108.2888 cm^3
• 极化性: 36.37946 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: 1.48
• LOG S: -3.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6