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

• ChemBase编号: 380992
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(c(nn(c1)CCC)C)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CCCn1nc(c(c1)CN(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C19H24N4/c1-4-10-23-14-18(15(2)21-23)13-22(3)12-17-7-5-6-16-11-20-9-8-19(16)17/h5-9,11,14H,4,10,12-13H2,1-3H3
• InChIKey: KOFXPACLXQVVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)[(3-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: (isoquinolin-5-ylmethyl)methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04032718
• LogD (pH = 7.4): 1.8863529
• Log P: 2.8494806
• 摩尔折射率: 106.2741 cm^3
• 极化性: 37.663464 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: 3.06
• LOG S: -3.06
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6