3-propyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 440376
• 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)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H25N5O/c1-2-6-15-11-16(22-21-15)18(24)20-13-17(23-9-3-4-10-23)14-7-5-8-19-12-14/h5,7-8,11-12,17H,2-4,6,9-10,13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: FVFXFSKWTOOYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.800145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62659585
• LogD (pH = 7.4): 1.07255
• Log P: 1.5392318
• 摩尔折射率: 95.1034 cm^3
• 极化性: 35.959652 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.57
• LOG S: -2.48
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7