3-{1-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 734666
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(cncc3)ccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc2c1ccnc2)Nc1ccccc1C
• InChI: InChI=1S/C26H28N6O/c1-19-5-2-3-8-24(19)29-26(33)30-25-10-14-28-32(25)22-11-15-31(16-12-22)18-21-7-4-6-20-17-27-13-9-23(20)21/h2-10,13-14,17,22H,11-12,15-16,18H2,1H3,(H2,29,30,33)
• InChIKey: ONGKFTCMTKWFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(5-isoquinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.708196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46805283
• LogD (pH = 7.4): 2.1230578
• Log P: 3.6723113
• 摩尔折射率: 143.6077 cm^3
• 极化性: 50.649548 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -6.22
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5