1-(difluoromethyl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 854977
• 分子式: C18H28F2N4O
• 平均质量: 354.4379264
• 单一同位素质量: 354.22311798
• SMILES: c1(nn(cc1)C(F)F)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1ccn(n1)C(F)F)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H28F2N4O/c1-22(16(25)15-8-13-24(21-15)17(19)20)14-18(9-4-2-5-10-18)23-11-6-3-7-12-23/h8,13,17H,2-7,9-12,14H2,1H3
• InChIKey: MOUZZYXHDGCWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(difluoromethyl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-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): 0.24060269
• LogD (pH = 7.4): 1.5866345
• Log P: 3.6037567
• 摩尔折射率: 104.535 cm^3
• 极化性: 35.298626 Å^3
• 极化表面积: 41.37 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: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5