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

• ChemBase编号: 395845
• 分子式: C25H22N4
• 平均质量: 378.46898
• 单一同位素质量: 378.18444672
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc2c1cccc2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C25H22N4/c1-29(16-20-9-4-8-19-14-26-13-12-22(19)20)17-21-15-27-28-25(21)24-11-5-7-18-6-2-3-10-23(18)24/h2-15H,16-17H2,1H3,(H,27,28)
• InChIKey: BPZVUYJILLEBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.482099
• LogD (pH = 7.4): 3.1702003
• Log P: 4.7376566
• 摩尔折射率: 118.4084 cm^3
• 极化性: 49.170795 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.25
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5