1-[(3-chlorophenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine

• ChemBase编号: 691439
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: n12c(nnn1)ccc(C(=O)N1CCN(Cc3cc(Cl)ccc3)CC1)c2
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C17H17ClN6O/c18-15-3-1-2-13(10-15)11-22-6-8-23(9-7-22)17(25)14-4-5-16-19-20-21-24(16)12-14/h1-5,10,12H,6-9,11H2
• InChIKey: RFWZNFRUOIVHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• 别名: 6-{[4-(3-chlorobenzyl)-1-piperazinyl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7158717
• LogD (pH = 7.4): 2.2623699
• Log P: 2.2765625
• 摩尔折射率: 108.4901 cm^3
• 极化性: 35.866722 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3