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

• ChemBase编号: 632518
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(Oc1cnccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(Oc1cccnc1)C)C
• InChI: InChI=1S/C16H22N4O/c1-4-8-20-12-15(14(3)19-20)10-18-9-13(2)21-16-6-5-7-17-11-16/h4-7,11-13,18H,1,8-10H2,2-3H3
• InChIKey: UBZXHLXHYDVDGZ-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}[2-(pyridin-3-yloxy)propyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)propyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yloxy)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.375495
• LogD (pH = 7.4): 0.22902912
• Log P: 1.6650269
• 摩尔折射率: 94.7777 cm^3
• 极化性: 32.444073 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.9
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8