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

• ChemBase编号: 773655
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C18H21N5O/c1-4-10-23-12-16(14(2)21-23)11-22(3)13-17-19-20-18(24-17)15-8-6-5-7-9-15/h4-9,12H,1,10-11,13H2,2-3H3
• InChIKey: NPYPEOXVVDHFGV-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})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0232879
• LogD (pH = 7.4): 1.9638469
• Log P: 2.0089722
• 摩尔折射率: 117.2251 cm^3
• 极化性: 36.21001 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.62
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7