5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 563903
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)CC#C
• InChI: InChI=1S/C16H19N5O/c1-5-7-20(8-6-2)16(22)15-10-14(17-18-15)11-21-13(4)9-12(3)19-21/h1,6,9-10H,2,7-8,11H2,3-4H3,(H,17,18)
• InChIKey: NHLMLSSLCIJZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide
• 别名: N-allyl-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-2-propyn-1-yl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.441988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3211744
• LogD (pH = 7.4): 1.3234528
• Log P: 1.3238713
• 摩尔折射率: 98.1228 cm^3
• 极化性: 31.38544 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.63
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7