1-({3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 719271
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H27N5O/c1-5-8-20(9-6-2)10-7-11-24(20)19(26)18-13-17(21-22-18)14-25-16(4)12-15(3)23-25/h5-6,12-13H,1-2,7-11,14H2,3-4H3,(H,21,22)
• InChIKey: ABPJAEKTCCVLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-({5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-3,5-dimethylpyrazole
• 别名: 1-({3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1H-pyrazol-5-yl}methyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.088778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7908924
• LogD (pH = 7.4): 2.7850747
• Log P: 2.7936935
• 摩尔折射率: 116.3161 cm^3
• 极化性: 38.86792 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7