N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 678698
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H19N5O/c1-19-12-5-3-2-4-11(12)13(18-19)14(20)16-7-6-10-8-15-9-17-10/h8-9H,2-7H2,1H3,(H,15,17)(H,16,20)
• InChIKey: HMPVMJXZBRPFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.075913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21300663
• LogD (pH = 7.4): 0.95008165
• Log P: 1.0021081
• 摩尔折射率: 87.8228 cm^3
• 极化性: 28.33761 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4