N-ethyl-1-({4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 519449
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(sc(nn1)C)NC(=O)c1ccc(CN2CC(C(=O)NCC)CC2)cc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C18H23N5O2S/c1-3-19-16(24)15-8-9-23(11-15)10-13-4-6-14(7-5-13)17(25)20-18-22-21-12(2)26-18/h4-7,15H,3,8-11H2,1-2H3,(H,19,24)(H,20,22,25)
• InChIKey: YUVRSTZXQBPXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-({4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-({4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(4-{[(5-methyl-1,3,4-thiadiazol-2-yl)amino]carbonyl}benzyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.709956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.981039
• LogD (pH = 7.4): -0.33059192
• Log P: 1.038432
• 摩尔折射率: 104.4738 cm^3
• 极化性: 38.393433 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.19
• LOG S: -2.94
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6