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

• ChemBase编号: 738547
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C1(C(C1)(C)C)(CNC(=O)Nc1nc(ns1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)C)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-11-18-14(22-20-11)19-13(21)17-10-16(9-15(16,2)3)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,17,18,19,20,21)
• InChIKey: QESFQTQYZKWIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.278106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6893942
• LogD (pH = 7.4): 3.6888523
• Log P: 3.689407
• 摩尔折射率: 89.0726 cm^3
• 极化性: 33.11995 Å^3
• 极化表面积: 66.91 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: 4.16
• LOG S: -5.06
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4