1-(2-chlorophenyl)-3-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 661957
• 分子式: C21H26ClN7O
• 平均质量: 427.93044
• 单一同位素质量: 427.18873617
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN7O/c1-15-16(13-24-27(15)2)14-28-11-8-17(9-12-28)29-20(7-10-23-29)26-21(30)25-19-6-4-3-5-18(19)22/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3,(H2,25,26,30)
• InChIKey: LPFOGSHAFBHYKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 143.1311 cm^3
• 极化性: 44.486164 Å^3
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.834743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0057934197
• LogD (pH = 7.4): 1.768205
• Log P: 2.6185515

Provided by Chembridge

• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -6.14