3,4,7-trimethyl-2-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 683708
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H26N4O/c1-14-5-6-15(2)19-18(14)16(3)20(23-19)21(26)24-11-7-17(8-12-24)13-25-10-4-9-22-25/h4-6,9-10,17,23H,7-8,11-13H2,1-3H3
• InChIKey: CLLGSGKZKABGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.201338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5284731
• LogD (pH = 7.4): 3.5286071
• Log P: 3.5286088
• 摩尔折射率: 116.2598 cm^3
• 极化性: 40.31604 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.54
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3