3-propyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 405981
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-2-5-15-10-17(22-21-15)18(24)20-16-7-4-9-23(13-16)12-14-6-3-8-19-11-14/h3,6,8,10-11,16H,2,4-5,7,9,12-13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ZCROKCQDJYDMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-[1-(3-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 1.5392318
• 摩尔折射率: 95.1034 cm^3
• 极化性: 35.96026 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.794939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2650842
• LogD (pH = 7.4): 1.281085

Provided by Chembridge

• Log P: 0.59
• LOG S: -0.79
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2