methyl[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl](oxan-2-ylmethyl)amine

• ChemBase编号: 844066
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(cn(nc1C)c1ccccc1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1C)c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C18H25N3O/c1-15-16(12-20(2)14-18-10-6-7-11-22-18)13-21(19-15)17-8-4-3-5-9-17/h3-5,8-9,13,18H,6-7,10-12,14H2,1-2H3
• InChIKey: IBXWXOLAFNHGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl](oxan-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-methyl-1-phenylpyrazol-4-yl)methyl](oxan-2-ylmethyl)amine
• 别名: N-methyl-1-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66669583
• LogD (pH = 7.4): 2.4087763
• Log P: 2.994989
• 摩尔折射率: 90.4096 cm^3
• 极化性: 35.41065 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.9
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5