N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 385218
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H24N6O/c1-26(14-19-17-11-5-6-12-18(17)22-23-19)21(28)20-15-27(25-24-20)13-7-10-16-8-3-2-4-9-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,22,23)/b10-7+
• InChIKey: PSDGXDYRKQQFMD-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3648264
• LogD (pH = 7.4): 3.364937
• Log P: 3.3649385
• 摩尔折射率: 122.0409 cm^3
• 极化性: 40.61794 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.75
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6