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

• ChemBase编号: 377454
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1n(ncc1)C)CC
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccnn1C)CC)C
• InChI: InChI=1S/C15H23N5/c1-5-9-20-11-13(12(3)18-20)10-16-14(6-2)15-7-8-17-19(15)4/h5,7-8,11,14,16H,1,6,9-10H2,2-4H3
• InChIKey: ZGDBNGSXOKWRGC-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}[1-(1-methyl-1H-pyrazol-5-yl)propyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-(2-methylpyrazol-3-yl)propyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(1-methyl-1H-pyrazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49200913
• LogD (pH = 7.4): 1.2305115
• Log P: 1.8335065
• 摩尔折射率: 104.2999 cm^3
• 极化性: 31.231049 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 0.73
• LOG S: -0.81
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7