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

• ChemBase编号: 697996
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCc1nnn[nH]1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCc1nnn[nH]1)C
• InChI: InChI=1S/C12H19N7/c1-3-7-19-9-11(10(2)16-19)8-13-6-4-5-12-14-17-18-15-12/h3,9,13H,1,4-8H2,2H3,(H,14,15,17,18)
• InChIKey: WJYJYCALWHRHKB-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}[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-tetrazol-5-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 4.91269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.447776
• LogD (pH = 7.4): -1.3512721
• Log P: -1.3542768
• 摩尔折射率: 87.6182 cm^3
• 极化性: 27.660482 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -1.08
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 8