N-(1-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 482861
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cc(cc3)OC)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C23H29N5O2/c1-15-19-13-18(30-2)5-6-20(19)25-21(15)14-27-11-8-17(9-12-27)28-22(7-10-24-28)26-23(29)16-3-4-16/h5-7,10,13,16-17,25H,3-4,8-9,11-12,14H2,1-2H3,(H,26,29)
• InChIKey: UJULEHRFPOZBSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2023145
• LogD (pH = 7.4): 1.5563276
• Log P: 2.6336958
• 摩尔折射率: 129.009 cm^3
• 极化性: 45.81431 Å^3
• 极化表面积: 75.18 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.52
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5