{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 748892
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1sc(nc1C)COC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1sc(nc1C)COC)C
• InChI: InChI=1S/C15H22N4OS/c1-5-6-19-9-13(11(2)18-19)7-16-8-14-12(3)17-15(21-14)10-20-4/h5,9,16H,1,6-8,10H2,2-4H3
• InChIKey: PENLMSUQFGWQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7865436
• LogD (pH = 7.4): 0.9127304
• Log P: 1.4180933
• 摩尔折射率: 97.0543 cm^3
• 极化性: 32.891945 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.92
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8