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

• ChemBase编号: 402867
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1[nH]cc(c1)CCNC(=O)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)NCCc1c[nH]nc1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C19H25N3O2/c1-2-18(19(23)20-10-9-14-12-21-22-13-14)24-17-8-7-15-5-3-4-6-16(15)11-17/h7-8,11-13,18H,2-6,9-10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: GOFYQZFOHSFBAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.232874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5710096
• LogD (pH = 7.4): 3.5711486
• Log P: 3.5711505
• 摩尔折射率: 94.8798 cm^3
• 极化性: 36.143085 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.32
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7