N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 712462
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cc2n(nnn2)cc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C18H18N8O2/c1-24-13-3-2-4-14(25-7-9-28-10-8-25)16(13)17(21-24)19-18(27)12-5-6-26-15(11-12)20-22-23-26/h2-6,11H,7-10H2,1H3,(H,19,21,27)
• InChIKey: TYPPVASDGJNLQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.836735
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8255424
• LogD (pH = 7.4): 1.8254052
• Log P: 1.8255563
• 摩尔折射率: 128.732 cm^3
• 极化性: 38.713104 Å^3
• 极化表面积: 102.47 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: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -4.58
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 3