N-{1-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase编号: 456672
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(ncc1)C1CCN(c2c(c(ncc2)OC)C#N)CC1)NC(=O)CC(C)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C20H26N6O2/c1-14(2)12-19(27)24-18-5-9-23-26(18)15-6-10-25(11-7-15)17-4-8-22-20(28-3)16(17)13-21/h4-5,8-9,14-15H,6-7,10-12H2,1-3H3,(H,24,27)
• InChIKey: IPIXJVKPGAMKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC传统名: N-{2-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• 别名: N-{1-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.15123
• LogD (pH = 7.4): 2.1533399
• Log P: 2.1533673
• 摩尔折射率: 119.1452 cm^3
• 极化性: 40.15391 Å^3
• 极化表面积: 96.07 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.83
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 6