2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 406307
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)Cn1nnnc1N
• InChI: InChI=1S/C17H21N9O/c18-17-21-22-23-26(17)12-15(27)24-8-3-4-13(10-24)16-20-7-9-25(16)11-14-5-1-2-6-19-14/h1-2,5-7,9,13H,3-4,8,10-12H2,(H2,18,21,23)
• InChIKey: RPTRIUQRPZCNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-oxo-2-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1715776
• LogD (pH = 7.4): -0.4587556
• Log P: -0.43141842
• 摩尔折射率: 111.2764 cm^3
• 极化性: 36.827934 Å^3
• 极化表面积: 120.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -0.88
• 极化表面积: 120.64 Å^2
• 可自由旋转的化学键: 5