{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 542089
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(C(c1ccncc1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(C(c1ccncc1)C)C)n1cccn1
• InChI: InChI=1S/C19H22N4O/c1-15(16-7-10-20-11-8-16)22(2)14-17-13-18(24-3)5-6-19(17)23-12-4-9-21-23/h4-13,15H,14H2,1-3H3
• InChIKey: BBTCPVCQQHJLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.011650969
• LogD (pH = 7.4): 1.7816321
• Log P: 2.7661655
• 摩尔折射率: 96.3001 cm^3
• 极化性: 37.52627 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.4
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6