1-phenyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 654634
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H20N6O/c25-18(17-12-20-23-24(17)13-6-2-1-3-7-13)19-11-10-16-14-8-4-5-9-15(14)21-22-16/h1-3,6-7,12H,4-5,8-11H2,(H,19,25)(H,21,22)
• InChIKey: YVDZFWSSSGJYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: 3-phenyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.266726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.006413
• LogD (pH = 7.4): 2.0072825
• Log P: 2.0072942
• 摩尔折射率: 96.7306 cm^3
• 极化性: 35.933697 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.02
• LOG S: -3.38
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5