2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase编号: 401247
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n1(c(cc(n1)C)N)CC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)Cn1nc(cc1N)C
• InChI: InChI=1S/C19H26FN5O/c1-14-10-18(21)25(22-14)13-19(26)23(2)16-7-5-9-24(12-16)11-15-6-3-4-8-17(15)20/h3-4,6,8,10,16H,5,7,9,11-13,21H2,1-2H3
• InChIKey: RRVWYEHVHNXSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66173095
• LogD (pH = 7.4): 0.9578824
• Log P: 1.2626181
• 摩尔折射率: 111.2661 cm^3
• 极化性: 37.872856 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5