3-phenyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 383360
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(18-14-24-25-20(18)17-8-2-1-3-9-17)23-13-16-7-6-12-26(15-16)19-10-4-5-11-22-19/h1-5,8-11,14,16H,6-7,12-13,15H2,(H,23,27)(H,24,25)
• InChIKey: YCUSOWFLKBVLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-phenyl-N-{[1-(2-pyridinyl)-3-piperidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.94988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2988882
• LogD (pH = 7.4): 3.136471
• Log P: 3.1816907
• 摩尔折射率: 107.3101 cm^3
• 极化性: 41.090893 Å^3
• 极化表面积: 73.91 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: 2.44
• LOG S: -3.92
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5