3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase编号: 790122
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)CCn1nnnc1C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)CCn1nnnc1C
• InChI: InChI=1S/C18H18N8O2/c1-12-21-23-24-26(12)10-8-16(27)20-18-17-14(25(2)22-18)6-3-7-15(17)28-13-5-4-9-19-11-13/h3-7,9,11H,8,10H2,1-2H3,(H,20,22,27)
• InChIKey: JXYILKXVZUUBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]propanamide
• 别名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.281268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90206987
• LogD (pH = 7.4): 0.94820035
• Log P: 0.9488846
• 摩尔折射率: 126.6651 cm^3
• 极化性: 38.99978 Å^3
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.35
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6