1-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase编号: 729741
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1sc(nn1)Cc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(s1)NC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H23N7OS/c1-12(2)25-11-19-21-15(25)10-24(4)18(26)20-17-23-22-16(27-17)9-14-7-5-6-13(3)8-14/h5-8,11-12H,9-10H2,1-4H3,(H,20,23,26)
• InChIKey: BUFHRLKOIUIDTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.277221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.970542
• LogD (pH = 7.4): 1.9701133
• Log P: 1.9706618
• 摩尔折射率: 109.5741 cm^3
• 极化性: 39.249443 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.11
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6