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

• ChemBase编号: 334541
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C16H25N5O/c1-6-7-21-10-14(13(4)18-21)9-20(5)11-16-17-15(19-22-16)8-12(2)3/h6,10,12H,1,7-9,11H2,2-5H3
• InChIKey: NGTDENRRZPOZQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.7685697
• Log P: 2.7812865
• 摩尔折射率: 100.2149 cm^3
• 极化性: 33.21658 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2550058

Provided by Chembridge

• Log P: 1.93
• LOG S: -2.05
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0