N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 446433
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H20N6O3/c1-12-2-3-15(26-12)14(22-6-8-25-9-7-22)11-18-17(24)13-4-5-23-16(10-13)19-20-21-23/h2-5,10,14H,6-9,11H2,1H3,(H,18,24)
• InChIKey: UNAZKNDZFDWJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.436971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4433923
• LogD (pH = 7.4): 0.7165631
• Log P: 0.72144115
• 摩尔折射率: 107.0429 cm^3
• 极化性: 35.21552 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.43
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5