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

• ChemBase编号: 336669
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(nn(c1)CC=C)C)C(C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H29N5/c1-8-9-23-11-17(14(4)20-23)10-22(13(2)3)12-18-15(5)19-21(7)16(18)6/h8,11,13H,1,9-10,12H2,2-7H3
• InChIKey: ZFUYHVMSUDCNQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.095040694
• LogD (pH = 7.4): 1.8447372
• Log P: 2.4617703
• 摩尔折射率: 119.6829 cm^3
• 极化性: 36.600857 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.41
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7