N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 616797
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C)C
• Canonical SMILES: O=C(N(C(c1n[nH]c(c1)c1ccccc1)C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N5O/c1-14-18(15(2)26(5)24-14)11-12-21(27)25(4)16(3)19-13-20(23-22-19)17-9-7-6-8-10-17/h6-10,13,16H,11-12H2,1-5H3,(H,22,23)
• InChIKey: HRLFQWSLQNXODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.472963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.69832
• LogD (pH = 7.4): 2.7008154
• Log P: 2.7008836
• 摩尔折射率: 119.5122 cm^3
• 极化性: 42.028194 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: 2.48
• LOG S: -3.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6