3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

• ChemBase编号: 591740
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1n(cc(c1)CCC(=O)NC(c1cc2c(cc1)CCCC2)C)C
• Canonical SMILES: O=C(NC(c1ccc2c(c1)CCCC2)C)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O/c1-14(17-9-8-16-5-3-4-6-18(16)11-17)21-19(23)10-7-15-12-20-22(2)13-15/h8-9,11-14H,3-7,10H2,1-2H3,(H,21,23)
• InChIKey: VPEKQLGQGBFGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
• 别名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.576194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4933553
• LogD (pH = 7.4): 3.4934573
• Log P: 3.4934585
• 摩尔折射率: 104.1025 cm^3
• 极化性: 35.385296 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.9
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5