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

• ChemBase编号: 456619
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: n1(nccc1)Cc1cc(CN(Cc2c3c(cncc3)ccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H22N4/c1-25(17-21-8-3-7-20-14-23-11-9-22(20)21)15-18-5-2-6-19(13-18)16-26-12-4-10-24-26/h2-14H,15-17H2,1H3
• InChIKey: KXWNAKYIFZEYRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25943172
• LogD (pH = 7.4): 1.900791
• Log P: 3.5632532
• 摩尔折射率: 117.0226 cm^3
• 极化性: 41.84629 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.38
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6