3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 542500
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(sc(nn1)CCc1ccccc1)NC(=O)NCCN1CCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)CCc1ccccc1)NCCN1CCCC1
• InChI: InChI=1S/C17H23N5OS/c23-16(18-10-13-22-11-4-5-12-22)19-17-21-20-15(24-17)9-8-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H2,18,19,21,23)
• InChIKey: WJDWFGVWAXJEJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.347354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37096712
• LogD (pH = 7.4): 1.39725
• Log P: 2.386798
• 摩尔折射率: 98.6226 cm^3
• 极化性: 36.40948 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.39
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7