N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 821721
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)C(N1CCCC1)C
• Canonical SMILES: O=C(C(N1CCCC1)C)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C17H22N4OS/c1-12-7-3-4-8-14(12)11-15-19-20-17(23-15)18-16(22)13(2)21-9-5-6-10-21/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,18,20,22)
• InChIKey: FVDPYKHVJKVMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(pyrrolidin-1-yl)propanamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.257023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9514868
• LogD (pH = 7.4): 2.9530284
• Log P: 3.0071385
• 摩尔折射率: 95.3932 cm^3
• 极化性: 35.262455 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5