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

• ChemBase编号: 447008
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCCn1ccnc1C
• InChI: InChI=1S/C14H19N5O/c1-10-15-6-8-19(10)9-7-16-14(20)13-11-4-2-3-5-12(11)17-18-13/h6,8H,2-5,7,9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: GGNCTXLGAGGMNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.438841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38389516
• LogD (pH = 7.4): 0.38649675
• Log P: 0.6279091
• 摩尔折射率: 77.0376 cm^3
• 极化性: 28.338043 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -4.12
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4