[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 362125
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CCn1nc(c(c1C)CN(CC1Cc2ccccc2CN1C)C)C
• InChI: InChI=1S/C20H30N4/c1-6-24-16(3)20(15(2)21-24)14-22(4)13-19-11-17-9-7-8-10-18(17)12-23(19)5/h7-10,19H,6,11-14H2,1-5H3
• InChIKey: YGFKIUGWVGVEOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30160427
• LogD (pH = 7.4): 1.4587737
• Log P: 2.8730154
• 摩尔折射率: 113.6054 cm^3
• 极化性: 39.018726 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.33
• LOG S: -3.42
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5