1-ethyl-3-methyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 563159
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(nn(c1)CC)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCn1nc(c(c1)C(=O)NCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C18H24N4O/c1-3-22-13-16(14(2)20-22)18(23)19-10-12-21-11-6-8-15-7-4-5-9-17(15)21/h4-5,7,9,13H,3,6,8,10-12H2,1-2H3,(H,19,23)
• InChIKey: IKGRUELIWCLGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-ethyl-3-methylpyrazole-4-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Log P: 2.3578222
• 摩尔折射率: 104.7048 cm^3
• 极化性: 34.473488 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
• Acid pKa: 13.480474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.310894
• LogD (pH = 7.4): 2.3571987

Provided by Chembridge

• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1