N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 698447
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(C3CCSCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1C1CCSCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N6OS/c24-17(16-5-2-8-22(16)14-6-9-25-10-7-14)19-13-3-1-4-15(11-13)23-12-18-20-21-23/h1,3-4,11-12,14,16H,2,5-10H2,(H,19,24)
• InChIKey: NRARPEPUJHZOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.142932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2474853
• LogD (pH = 7.4): 0.5072277
• Log P: 1.610293
• 摩尔折射率: 103.0243 cm^3
• 极化性: 38.40476 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4