N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 538246
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C20H25N5O/c1-5-9-16-12-19(25(4)23-16)20(26)24(3)14(2)17-13-18(22-21-17)15-10-7-6-8-11-15/h6-8,10-14H,5,9H2,1-4H3,(H,21,22)
• InChIKey: XSLLWLYQVIEMSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1415617
• LogD (pH = 7.4): 3.1416564
• Log P: 3.1416938
• 摩尔折射率: 114.8155 cm^3
• 极化性: 40.051914 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6