N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 467412
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)NC(c2ncccc2C)C2CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C17H22N4O/c1-3-5-13-10-14(21-20-13)17(22)19-16(12-7-8-12)15-11(2)6-4-9-18-15/h4,6,9-10,12,16H,3,5,7-8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: XTFAYJASINMXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.788294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5959287
• LogD (pH = 7.4): 2.6401005
• Log P: 2.6424496
• 摩尔折射率: 86.0794 cm^3
• 极化性: 32.516483 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6