N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,5-dimethyl-1H-indazole-3-carboxamide

• ChemBase编号: 774214
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H22N6O/c1-11-6-7-15-14(10-11)16(21-22(15)4)17(24)18-8-5-9-23-13(3)19-12(2)20-23/h6-7,10H,5,8-9H2,1-4H3,(H,18,24)
• InChIKey: VDHCWMPSUXWNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,5-dimethyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,5-dimethylindazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,5-dimethyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.825041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5981961
• LogD (pH = 7.4): 1.5991341
• Log P: 1.5991461
• 摩尔折射率: 116.0304 cm^3
• 极化性: 35.576817 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.25
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5