N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 679297
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C(N1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-13-18(20)14(2)24(22-13)11-9-21-19(25)15(3)23-10-8-16-6-4-5-7-17(16)12-23/h4-7,15H,8-12H2,1-3H3,(H,21,25)
• InChIKey: ZOTFQZPVMYIBDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.765047
• LogD (pH = 7.4): 2.32008
• Log P: 2.5825691
• 摩尔折射率: 112.7461 cm^3
• 极化性: 38.81067 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.07
• LOG S: -5.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5