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

• ChemBase编号: 530059
• 分子式: C23H25N7O2
• 平均质量: 431.4903
• 单一同位素质量: 431.20697308
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2)Nc1ccccc1C
• InChI: InChI=1S/C23H25N7O2/c1-16-4-2-3-5-19(16)25-23(31)26-22-8-11-24-30(22)18-9-12-29(13-10-18)15-17-6-7-20-21(14-17)28-32-27-20/h2-8,11,14,18H,9-10,12-13,15H2,1H3,(H2,25,26,31)
• InChIKey: LVVQWYPJULNYJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5942761
• LogD (pH = 7.4): 2.3683016
• Log P: 3.2505295
• 摩尔折射率: 135.3912 cm^3
• 极化性: 46.659363 Å^3
• 极化表面积: 101.11 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: 7
• 质子供体: 2
• Log P: 3.0
• LOG S: -5.53
• 极化表面积: 101.11 Å^2
• 可自由旋转的化学键: 5