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

• ChemBase编号: 523579
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cccnc1N1CCCC(C1)O)C
• InChI: InChI=1S/C19H27N5O2/c1-3-6-15-11-17(23(2)22-15)19(26)21-12-14-7-4-9-20-18(14)24-10-5-8-16(25)13-24/h4,7,9,11,16,25H,3,5-6,8,10,12-13H2,1-2H3,(H,21,26)
• InChIKey: SJNPYSGBNABDQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9767854
• LogD (pH = 7.4): 1.6336436
• Log P: 1.6566626
• 摩尔折射率: 113.3347 cm^3
• 极化性: 37.970695 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -4.67
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4