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

• ChemBase编号: 316780
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n2c(nn1)CCCC2)C(=O)Nc1nn(c2c1c(OC(C)C)ccc2)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1nnc3n1CCCC3)nn2C)C
• InChI: InChI=1S/C18H22N6O2/c1-11(2)26-13-8-6-7-12-15(13)16(22-23(12)3)19-18(25)17-21-20-14-9-4-5-10-24(14)17/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,22,25)
• InChIKey: BAGKBJYMSIDRCE-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-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.404182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0389214
• LogD (pH = 7.4): 2.0389318
• Log P: 2.0389733
• 摩尔折射率: 112.2486 cm^3
• 极化性: 37.651382 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4