1-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-methyl-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase编号: 778584
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)Nc1nnc(s1)Cc1ccccc1C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-7-3-4-8-15(14)11-16-21-22-17(26-16)20-18(25)23(2)12-19(13-24)9-5-6-10-19/h3-4,7-8,24H,5-6,9-13H2,1-2H3,(H,20,22,25)
• InChIKey: AGBBKGZIELDPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-methyl-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• IUPAC传统名: 1-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-methyl-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-N'-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.290675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0218217
• LogD (pH = 7.4): 3.0212986
• Log P: 3.0218291
• 摩尔折射率: 105.7162 cm^3
• 极化性: 39.194508 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.84
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6