N-(2-{4-[1-(2-hydroxybutyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)acetamide

• ChemBase编号: 714704
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(CC1)CCNC(=O)C
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)CCNC(=O)C)O
• InChI: InChI=1S/C16H26N4O2/c1-3-16(22)12-20-11-15(10-18-20)14-4-7-19(8-5-14)9-6-17-13(2)21/h4,10-11,16,22H,3,5-9,12H2,1-2H3,(H,17,21)
• InChIKey: NNTAMWVYRWSMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[1-(2-hydroxybutyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[1-(2-hydroxybutyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}ethyl)acetamide
• 别名: N-{2-[4-[1-(2-hydroxybutyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.676945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8417023
• LogD (pH = 7.4): -0.24974795
• Log P: 0.049138237
• 摩尔折射率: 99.0018 cm^3
• 极化性: 33.457165 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7