2-methyl-N-{1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 541460
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cnc(cc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H25N5O2/c1-16-5-3-4-6-20(16)22(29)26-21-9-12-25-28(21)19-10-13-27(14-11-19)23(30)18-8-7-17(2)24-15-18/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,26,29)
• InChIKey: VGHJOKHMKSZQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methyl-N-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methyl-N-(1-{1-[(6-methyl-3-pyridinyl)carbonyl]-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): 2.0884936
• LogD (pH = 7.4): 2.1169004
• Log P: 2.1172757
• 摩尔折射率: 127.6168 cm^3
• 极化性: 43.288742 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4