N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 704177
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C1c2n(nnn2)CCCC1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C1CCCCn3c1nnn3)nn2C)C
• InChI: InChI=1S/C18H23N7O2/c1-11(2)27-14-9-6-8-13-15(14)16(21-24(13)3)19-18(26)12-7-4-5-10-25-17(12)20-22-23-25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,19,21,26)
• InChIKey: SKEMSLWCXXBKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.160438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.417801
• LogD (pH = 7.4): 2.417733
• Log P: 2.4178047
• 摩尔折射率: 125.8168 cm^3
• 极化性: 38.719376 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.39
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4