N-[3-(1H-imidazol-1-yl)propyl]-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 475452
• 分子式: C17H22N8OS
• 平均质量: 386.47458
• 单一同位素质量: 386.16372836
• SMILES: c1(n(nnn1)C)SCCC(=O)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CCCn1cncc1)CCSc1nnnn1C
• InChI: InChI=1S/C17H22N8OS/c1-23-17(20-21-22-23)27-11-5-16(26)25(13-15-4-2-6-18-12-15)9-3-8-24-10-7-19-14-24/h2,4,6-7,10,12,14H,3,5,8-9,11,13H2,1H3
• InChIKey: BIDDIDLFZODJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-3-[(1-methyl-1H-tetrazol-5-yl)thio]-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21461695
• LogD (pH = 7.4): 0.32081893
• Log P: 0.39049378
• 摩尔折射率: 117.4772 cm^3
• 极化性: 39.472275 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.14
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 10