(cyclopropylmethyl)(2-methoxyethyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 323627
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN(CC1CC1)CCOC
• Canonical SMILES: COCCN(Cc1cn(nc1C)CC=C)CC1CC1
• InChI: InChI=1S/C15H25N3O/c1-4-7-18-12-15(13(2)16-18)11-17(8-9-19-3)10-14-5-6-14/h4,12,14H,1,5-11H2,2-3H3
• InChIKey: TYENSHCHUKWDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)(2-methoxyethyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (cyclopropylmethyl)(2-methoxyethyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(cyclopropylmethyl)-2-methoxyethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9800916
• LogD (pH = 7.4): 0.7611146
• Log P: 1.9387244
• 摩尔折射率: 90.2438 cm^3
• 极化性: 30.400312 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.96
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9