3-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 511999
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)NC2CCN(Cc3occc3)CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nncn1C)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N6O2/c1-25-14-21-24-19(25)15-4-6-16(7-5-15)22-20(27)23-17-8-10-26(11-9-17)13-18-3-2-12-28-18/h2-7,12,14,17H,8-11,13H2,1H3,(H2,22,23,27)
• InChIKey: WMFPQRGNNOMSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-N'-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.096368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3340521
• LogD (pH = 7.4): 0.42369485
• Log P: 1.0821372
• 摩尔折射率: 120.1183 cm^3
• 极化性: 40.772484 Å^3
• 极化表面积: 88.22 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: 2.09
• LOG S: -3.76
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5