N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 671256
• 分子式: C18H30N8OS
• 平均质量: 406.5488
• 单一同位素质量: 406.22632862
• SMILES: c1(n(nnn1)CCCC(=O)NCCSc1n(ccn1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H30N8OS/c1-15-5-10-25(11-6-15)14-16-21-22-23-26(16)9-3-4-17(27)19-8-13-28-18-20-7-12-24(18)2/h7,12,15H,3-6,8-11,13-14H2,1-2H3,(H,19,27)
• InChIKey: KCVVFQQYOVZVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 15.156911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72878134
• LogD (pH = 7.4): 0.756841
• Log P: 0.8847595
• 摩尔折射率: 124.7287 cm^3
• 极化性: 42.606693 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.87
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 10