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

• ChemBase编号: 390103
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(NC(=O)c2ccc(CN3CC(C(=O)NCC)CC3)cc2)snnc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C17H21N5O2S/c1-2-18-16(23)14-7-8-22(11-14)10-12-3-5-13(6-4-12)17(24)20-15-9-19-21-25-15/h3-6,9,14H,2,7-8,10-11H2,1H3,(H,18,23)(H,20,24)
• InChIKey: POGORPRQKUJRGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.002913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8104136
• LogD (pH = 7.4): -0.16081975
• Log P: 1.3192518
• 摩尔折射率: 98.6865 cm^3
• 极化性: 36.65145 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: 0.93
• LOG S: -2.61
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6