(isoquinolin-5-ylmethyl)({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 730264
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1(ncc(c1)CN(Cc1c2c(cncc2)ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H22N4O/c1-25(16-19-6-3-5-18-13-23-10-9-22(18)19)14-17-12-24-26(15-17)20-7-4-8-21(11-20)27-2/h3-13,15H,14,16H2,1-2H3
• InChIKey: XRVCEIORGKQIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (isoquinolin-5-ylmethyl)({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: (5-isoquinolinylmethyl){[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6067446
• LogD (pH = 7.4): 2.4552705
• Log P: 3.3390672
• 摩尔折射率: 108.3315 cm^3
• 极化性: 43.264122 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: 3.1
• LOG S: -3.45
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6