N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 364258
• 分子式: C16H20N10O
• 平均质量: 368.3964
• 单一同位素质量: 368.18215531
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H20N10O/c27-15(11-26-14(21-23-24-26)10-25-7-1-2-8-25)18-9-13-19-16(22-20-13)12-3-5-17-6-4-12/h3-6H,1-2,7-11H2,(H,18,27)(H,19,20,22)
• InChIKey: ZGASUAOUDYDPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.7800612
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4634521
• LogD (pH = 7.4): -0.75061035
• Log P: -0.71615165
• 摩尔折射率: 121.8041 cm^3
• 极化性: 37.084675 Å^3
• 极化表面积: 130.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 130.4 Å^2
• 可自由旋转的化学键: 7