1-methyl-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 357023
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(sc(nn1)CCC(=O)c1ccccc1)NC(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1ccccn1)C)Nc1nnc(s1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c1-24(13-15-9-5-6-12-20-15)19(26)21-18-23-22-17(27-18)11-10-16(25)14-7-3-2-4-8-14/h2-9,12H,10-11,13H2,1H3,(H,21,23,26)
• InChIKey: IFDHCYCCYRCQJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.193922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0568423
• LogD (pH = 7.4): 2.0736082
• Log P: 2.074498
• 摩尔折射率: 105.2802 cm^3
• 极化性: 39.007767 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.78
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7