1-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 700129
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(c(nn(c1)CC=C)C)CNCCN1C(=O)NCC1
• Canonical SMILES: Cc1nn(cc1CNCCN1CCNC1=O)CC=C
• InChI: InChI=1S/C13H21N5O/c1-3-6-18-10-12(11(2)16-18)9-14-4-7-17-8-5-15-13(17)19/h3,10,14H,1,4-9H2,2H3,(H,15,19)
• InChIKey: ZRFMQAHKJMFUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• 别名: 1-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.724891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9790516
• LogD (pH = 7.4): -1.2895043
• Log P: -0.21378085
• 摩尔折射率: 85.8583 cm^3
• 极化性: 28.374493 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.48
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7