1-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 840655
• 分子式: C14H16FN5OS
• 平均质量: 321.3731432
• 单一同位素质量: 321.10595938
• SMILES: c1(NC(=O)NCC2CN(c3ccc(cc3)F)CC2)snnc1
• Canonical SMILES: O=C(Nc1cnns1)NCC1CCN(C1)c1ccc(cc1)F
• InChI: InChI=1S/C14H16FN5OS/c15-11-1-3-12(4-2-11)20-6-5-10(9-20)7-16-14(21)18-13-8-17-19-22-13/h1-4,8,10H,5-7,9H2,(H2,16,18,21)
• InChIKey: XKOKFKZUAZOONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.538627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9290091
• LogD (pH = 7.4): 1.9704536
• Log P: 1.9740374
• 摩尔折射率: 84.2365 cm^3
• 极化性: 30.441925 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.98
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4