3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[(1-phenylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 369924
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(sc(nn1)C)NC(=O)NCC1CN(c2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C15H19N5OS/c1-11-18-19-15(22-11)17-14(21)16-9-12-7-8-20(10-12)13-5-3-2-4-6-13/h2-6,12H,7-10H2,1H3,(H2,16,17,19,21)
• InChIKey: LVWWKNWGUAORKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.352227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5072422
• LogD (pH = 7.4): 1.6562215
• Log P: 1.6589627
• 摩尔折射率: 89.8074 cm^3
• 极化性: 32.437943 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: 2.43
• LOG S: -3.59
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4