2-methyl-N-(1-{1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 432731
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(ncc1)C1CCN(C(CC2(CC2)C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CC1(C)CC1
• InChI: InChI=1S/C23H32N4O/c1-17-6-4-5-7-20(17)22(28)25-21-8-13-24-27(21)19-9-14-26(15-10-19)18(2)16-23(3)11-12-23/h4-8,13,18-19H,9-12,14-16H2,1-3H3,(H,25,28)
• InChIKey: WWPPVGZZKLWLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-methyl-N-(2-{1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-methyl-N-(1-{1-[1-methyl-2-(1-methylcyclopropyl)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• 极化性: 43.604187 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.271558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.524549
• LogD (pH = 7.4): 1.4182459
• Log P: 3.9863236
• 摩尔折射率: 125.7544 cm^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.58