1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 410473
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c2cc(NC(=O)N[C@@H]3[C@@H](N4CCCC4)COC3)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)N[C@H]1COC[C@@H]1N1CCCC1)n1cnnc1
• InChI: InChI=1S/C19H26N6O2/c1-2-14-5-6-15(25-12-20-21-13-25)9-16(14)22-19(26)23-17-10-27-11-18(17)24-7-3-4-8-24/h5-6,9,12-13,17-18H,2-4,7-8,10-11H2,1H3,(H2,22,23,26)/t17-,18-/m0/s1
• InChIKey: OFMDMFZAWSIALF-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.401361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2793412
• LogD (pH = 7.4): 0.48486602
• Log P: 1.1872653
• 摩尔折射率: 116.2762 cm^3
• 极化性: 39.810886 Å^3
• 极化表面积: 84.31 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: 2.45
• LOG S: -3.99
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5