1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 371476
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: c1(sc(nn1)C)NC(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4OS/c1-10-20-21-16(23-10)19-15(22)18-14-4-2-3-12(14)9-11-5-7-13(17)8-6-11/h5-8,12,14H,2-4,9H2,1H3,(H2,18,19,21,22)/t12-,14-/m0/s1
• InChIKey: HPBVXYOZMOZWQY-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[cis-2-(4-fluorobenzyl)cyclopentyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.345304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1241896
• LogD (pH = 7.4): 3.123729
• Log P: 3.1241968
• 摩尔折射率: 89.5368 cm^3
• 极化性: 32.838623 Å^3
• 极化表面积: 66.91 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: 3.74
• LOG S: -4.83
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4