5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 361626
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(n[nH]c(c1)C)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-10-7-13(23-22-10)15(25)21-12-3-2-6-24(9-12)14-5-4-11(8-20-14)16(17,18)19/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KWWOQSOAUDNKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrazole-3-carboxamide
• 别名: 5-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -6.48
• 极化表面积: 73.91 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.007027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.379072
• LogD (pH = 7.4): 2.5630758
• Log P: 2.5671206
• 摩尔折射率: 88.3573 cm^3
• 极化性: 31.268265 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4