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

• ChemBase编号: 522518
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: n1(c2c(NC(=O)N[C@@H]3[C@@H](N4CCCC4)COC3)cc(cc2)Cl)ncnc1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H21ClN6O2/c18-12-3-4-15(24-11-19-10-20-24)13(7-12)21-17(25)22-14-8-26-9-16(14)23-5-1-2-6-23/h3-4,7,10-11,14,16H,1-2,5-6,8-9H2,(H2,21,22,25)/t14-,16-/m0/s1
• InChIKey: OXHZETXOJGJJPX-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.232457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0079983
• LogD (pH = 7.4): 0.75259316
• Log P: 1.4299059
• 摩尔折射率: 100.81 cm^3
• 极化性: 38.09697 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4