1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 688106
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-24-17(12-16(22-24)14(2)3)19(25)23-10-8-20(26,9-11-23)18-7-6-15(4)13-21-18/h6-7,12-14,26H,5,8-11H2,1-4H3
• InChIKey: NBMNGKNRWYIJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8800412
• LogD (pH = 7.4): 1.9969661
• Log P: 1.9987004
• 摩尔折射率: 112.991 cm^3
• 极化性: 38.5833 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4