(1S,4S)-2-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 702143
• 分子式: C14H21N3
• 平均质量: 231.33664
• 单一同位素质量: 231.17354769
• SMILES: c1(c(nn(c1)CC=C)C)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: C=CCn1nc(c(c1)CN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C14H21N3/c1-3-6-17-10-13(11(2)15-17)9-16-8-12-4-5-14(16)7-12/h3,10,12,14H,1,4-9H2,2H3/t12-,14-/m0/s1
• InChIKey: WFZLPCQLVNHZLW-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.172005
• LogD (pH = 7.4): 0.44113985
• Log P: 2.0066957
• 摩尔折射率: 81.8105 cm^3
• 极化性: 27.145649 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.62
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4