4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine

• ChemBase编号: 824692
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC(c3n(CC4CC4)ccn3)CC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H21N7O/c26-18(15-5-9-25-16(11-15)20-21-22-25)23-7-3-14(4-8-23)17-19-6-10-24(17)12-13-1-2-13/h5-6,9-11,13-14H,1-4,7-8,12H2
• InChIKey: QIPOAYGVLOIARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine
• 别名: 7-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}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): 0.6991231
• LogD (pH = 7.4): 1.3489578
• Log P: 1.3794752
• 摩尔折射率: 109.053 cm^3
• 极化性: 35.854057 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.71
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4