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

• ChemBase编号: 821234
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H21N5O/c1-4-5-11-8-13(19-17-11)14(20)15-9(2)6-12-7-10(3)16-18-12/h7-9H,4-6H2,1-3H3,(H,15,20)(H,16,18)(H,17,19)
• InChIKey: WMKKYQDBLCLVJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.79461
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1033124
• LogD (pH = 7.4): 1.1030626
• Log P: 1.1047851
• 摩尔折射率: 79.4706 cm^3
• 极化性: 29.12393 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 0.87
• LOG S: -1.95
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6