1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 629566
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)(O)c1ccccn1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)12-15-13-16(22(3)21-15)18(24)23-10-7-19(25,8-11-23)17-6-4-5-9-20-17/h4-6,9,13-14,25H,7-8,10-12H2,1-3H3
• InChIKey: OBFGSHZTCPFKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2762612
• LogD (pH = 7.4): 1.3165319
• Log P: 1.3170725
• 摩尔折射率: 107.7763 cm^3
• 极化性: 36.82087 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: 0.43
• LOG S: -2.06
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4