3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 493735
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(NC(=O)N(Cc2occc2)Cc2ncccc2)n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C21H25N5O2/c27-21(24-20-11-13-23-26(20)18-8-2-1-3-9-18)25(16-19-10-6-14-28-19)15-17-7-4-5-12-22-17/h4-7,10-14,18H,1-3,8-9,15-16H2,(H,24,27)
• InChIKey: QZXMUUDEWQVKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclohexylpyrazol-3-yl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(1-cyclohexyl-1H-pyrazol-5-yl)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.164279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9964964
• LogD (pH = 7.4): 3.0139487
• Log P: 3.0141766
• 摩尔折射率: 117.499 cm^3
• 极化性: 40.39404 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.04
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6