N-(1-hydroxybutan-2-yl)-3-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 441164
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N(Cc2ncccc2)C(CO)CC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C17H24N4O2/c1-3-7-13-10-16(20-19-13)17(23)21(15(4-2)12-22)11-14-8-5-6-9-18-14/h5-6,8-10,15,22H,3-4,7,11-12H2,1-2H3,(H,19,20)
• InChIKey: VIKWWCCHTKNPFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.756471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5913644
• LogD (pH = 7.4): 1.607077
• Log P: 1.609166
• 摩尔折射率: 89.4827 cm^3
• 极化性: 33.949455 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.69
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8