1-(2-ethoxyethyl)-N,3-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 364373
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(CC1Cc2ccccc2CN1C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-27-11-10-25-20(12-16(2)22-25)21(26)24(4)15-19-13-17-8-6-7-9-18(17)14-23(19)3/h6-9,12,19H,5,10-11,13-15H2,1-4H3
• InChIKey: BFQQRNDRBNCIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-N,5-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19020453
• LogD (pH = 7.4): 1.4865549
• Log P: 1.9030752
• 摩尔折射率: 119.7058 cm^3
• 极化性: 41.150787 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.82
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7