1-(5-{[ethyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 487491
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(cn(c(c1)CN(Cc1cn(nc1)C(C)C)CC)C)C(=O)C
• Canonical SMILES: CCN(Cc1cc(cn1C)C(=O)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H26N4O/c1-6-20(9-15-8-18-21(10-15)13(2)3)12-17-7-16(14(4)22)11-19(17)5/h7-8,10-11,13H,6,9,12H2,1-5H3
• InChIKey: NMPMZWLZDKVHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[ethyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[5-({ethyl[(1-isopropylpyrazol-4-yl)methyl]amino}methyl)-1-methylpyrrol-3-yl]ethanone
• 别名: 1-[5-({ethyl[(1-isopropyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-methyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.89688
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70751697
• LogD (pH = 7.4): 1.8907638
• Log P: 1.9783756
• 摩尔折射率: 101.9685 cm^3
• 极化性: 34.268066 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.8
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 7