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

• ChemBase编号: 855177
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(N1CCCC1)c1cnccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C19H27N5/c1-3-9-24-15-18(16(2)22-24)13-21-14-19(23-10-4-5-11-23)17-7-6-8-20-12-17/h3,6-8,12,15,19,21H,1,4-5,9-11,13-14H2,2H3
• InChIKey: OEDGOSUDGOSTRB-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-yl)-2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.816568
• LogD (pH = 7.4): 0.30632806
• Log P: 1.8130845
• 摩尔折射率: 109.6496 cm^3
• 极化性: 38.102493 Å^3
• 极化表面积: 45.98 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: 1.66
• LOG S: -0.68
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 8