N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 343421
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12n(nnn1)ccc(c2)C(=O)NC(c1ccc(cc1)C(C)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H21N5O2/c1-12(2)13-3-5-14(6-4-13)16(8-10-24)19-18(25)15-7-9-23-17(11-15)20-21-22-23/h3-7,9,11-12,16,24H,8,10H2,1-2H3,(H,19,25)
• InChIKey: XVIUDKKADQWNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.276356
• LogD (pH = 7.4): 2.2763557
• Log P: 2.276356
• 摩尔折射率: 107.7572 cm^3
• 极化性: 35.564972 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 6