methyl 4-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 744886
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(c[nH]n1)CN(CC1N(Cc2c(C1)cccc2)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C18H24N4O2/c1-21(10-15-9-19-20-17(15)18(23)24-3)12-16-8-13-6-4-5-7-14(13)11-22(16)2/h4-7,9,16H,8,10-12H2,1-3H3,(H,19,20)
• InChIKey: MZGJYDYNYAODQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.982647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82986975
• LogD (pH = 7.4): 1.1885434
• Log P: 2.1059992
• 摩尔折射率: 95.5529 cm^3
• 极化性: 36.294506 Å^3
• 极化表面积: 61.46 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6