1-methyl-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 444562
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-27-21-10-6-5-9-19(21)15-22(27)24(29)28-13-11-18(12-14-28)23-20(16-25-26-23)17-7-3-2-4-8-17/h2-10,15-16,18H,11-14H2,1H3,(H,25,26)
• InChIKey: KHQWMMFBZXGLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5782568
• LogD (pH = 7.4): 3.5783224
• Log P: 3.5783234
• 摩尔折射率: 116.3542 cm^3
• 极化性: 46.0411 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -7.12
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3