N-[(1-benzylpiperidin-4-yl)methyl]-1-(difluoromethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 712087
• 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(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1ccn(n1)C(F)F)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24F2N4O/c1-23(18(26)17-9-12-25(22-17)19(20)21)13-16-7-10-24(11-8-16)14-15-5-3-2-4-6-15/h2-6,9,12,16,19H,7-8,10-11,13-14H2,1H3
• InChIKey: ILSJKBOERXCJAM-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-3-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-1-(difluoromethyl)-N-methylpyrazole-3-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-1-(difluoromethyl)-N-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): 0.028797518
• LogD (pH = 7.4): 1.6278218
• Log P: 3.2235868
• 摩尔折射率: 108.3518 cm^3
• 极化性: 36.377556 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