2-methyl-N-(1-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 523557
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2c(ncc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CCn1ccnc1C
• InChI: InChI=1S/C23H28N6O2/c1-17-5-3-4-6-20(17)23(31)26-21-7-11-25-29(21)19-8-13-28(14-9-19)22(30)10-15-27-16-12-24-18(27)2/h3-7,11-12,16,19H,8-10,13-15H2,1-2H3,(H,26,31)
• InChIKey: BIGJMTJDDWMKJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47672155
• LogD (pH = 7.4): 1.2455466
• Log P: 1.4892619
• 摩尔折射率: 131.0022 cm^3
• 极化性: 44.90568 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -5.86
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6