3-methyl-N-{1-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 352911
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)N1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C23H29N5O2/c1-15(2)12-22(29)26-21-6-9-24-28(21)18-7-10-27(11-8-18)23(30)20-14-17-13-16(3)4-5-19(17)25-20/h4-6,9,13-15,18,25H,7-8,10-12H2,1-3H3,(H,26,29)
• InChIKey: HACAVCJSFDWZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-(1-{1-[(5-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.542361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8002155
• LogD (pH = 7.4): 2.8002865
• Log P: 2.8002903
• 摩尔折射率: 129.2522 cm^3
• 极化性: 45.4197 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -7.24
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4