2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 829419
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N6O/c1-11-7-14(21)26(24-11)10-16(27)23-13-3-2-6-25(9-13)15-5-4-12(8-22-15)17(18,19)20/h4-5,7-8,13H,2-3,6,9-10,21H2,1H3,(H,23,27)
• InChIKey: NCMNOYWBJOYRSF-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-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.425303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.106636
• LogD (pH = 7.4): 1.3142192
• Log P: 1.3175207
• 摩尔折射率: 106.1692 cm^3
• 极化性: 34.4345 Å^3
• 极化表面积: 89.07 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: 2
• Log P: 2.58
• LOG S: -4.19
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4