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

• ChemBase编号: 753878
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1[nH]cc(c1)CCCC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(NC(c1ccc2c(c1)CCCC2)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H25N3O/c1-14(17-10-9-16-6-2-3-7-18(16)11-17)22-19(23)8-4-5-15-12-20-21-13-15/h9-14H,2-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: POBLVMLODBVGHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29552
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8142076
• LogD (pH = 7.4): 3.8143494
• Log P: 3.8143513
• 摩尔折射率: 93.4875 cm^3
• 极化性: 35.46704 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.46
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6