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

• ChemBase编号: 378449
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H29N5O2/c1-23(2,3)22(30)25-20-9-12-24-28(20)16-10-13-27(14-11-16)21(29)18-15-26(4)19-8-6-5-7-17(18)19/h5-9,12,15-16H,10-11,13-14H2,1-4H3,(H,25,30)
• InChIKey: KFARCSBOJNLKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9578826
• LogD (pH = 7.4): 2.9579554
• Log P: 2.9579566
• 摩尔折射率: 129.1561 cm^3
• 极化性: 45.417343 Å^3
• 极化表面积: 72.16 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: 2.04
• LOG S: -6.95
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4