N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 785498
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H22N6O2/c1-13-2-3-16(26-13)12-23-7-4-14(5-8-23)11-19-18(25)15-6-9-24-17(10-15)20-21-22-24/h2-3,6,9-10,14H,4-5,7-8,11-12H2,1H3,(H,19,25)
• InChIKey: IJQZPSDDVIBHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.460603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5431026
• LogD (pH = 7.4): 0.20451689
• Log P: 1.3489369
• 摩尔折射率: 110.5482 cm^3
• 极化性: 36.318638 Å^3
• 极化表面积: 88.56 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: 0.88
• LOG S: -2.54
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 5