3-propyl-N,N-bis(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 424075
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cnccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-5-17-10-18(23-22-17)19(25)24(13-15-6-3-8-20-11-15)14-16-7-4-9-21-12-16/h3-4,6-12H,2,5,13-14H2,1H3,(H,22,23)
• InChIKey: HBPFVLRAHBXJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N,N-bis(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N,N-bis(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N,N-bis(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.758697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6408546
• LogD (pH = 7.4): 1.7816285
• Log P: 1.7854995
• 摩尔折射率: 97.2255 cm^3
• 极化性: 36.4874 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.74
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7