{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 763259
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN(Cc1nccnc1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1cnccn1)C
• InChI: InChI=1S/C18H21N5O/c1-22(14-17-11-19-7-8-20-17)12-15-4-5-18(24-2)16(10-15)13-23-9-3-6-21-23/h3-11H,12-14H2,1-2H3
• InChIKey: OMASNSLREJAHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13901685
• LogD (pH = 7.4): 1.214642
• Log P: 1.2799046
• 摩尔折射率: 104.3565 cm^3
• 极化性: 35.853306 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.26
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7