3-(cyclopropylmethyl)-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-propylurea

• ChemBase编号: 551650
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)N(CC2CC2)CCC)ccc1
• Canonical SMILES: CCCN(C(=O)Nc1cccc(c1)c1nnc(s1)C)CC1CC1
• InChI: InChI=1S/C17H22N4OS/c1-3-9-21(11-13-7-8-13)17(22)18-15-6-4-5-14(10-15)16-20-19-12(2)23-16/h4-6,10,13H,3,7-9,11H2,1-2H3,(H,18,22)
• InChIKey: PCCWPWHHLQBMHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.135026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.907545
• LogD (pH = 7.4): 2.9075506
• Log P: 2.9075515
• 摩尔折射率: 105.4792 cm^3
• 极化性: 35.61415 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.7
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6