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

• ChemBase编号: 513291
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H33N5O/c1-4-28-18(3)23(17(2)25-28)24-22(29)16-26-12-10-21(11-13-26)27-14-9-19-7-5-6-8-20(19)15-27/h5-8,21H,4,9-16H2,1-3H3,(H,24,29)
• InChIKey: NBGDSNNPWDKFCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.427011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1856893
• LogD (pH = 7.4): 0.9098878
• Log P: 2.009222
• 摩尔折射率: 131.1165 cm^3
• 极化性: 44.988422 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5