N-methyl-1-(3-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 743079
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H26N6O/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/h2-4,8-9,15H,5-7,10-14H2,1H3,(H,22,23)
• InChIKey: UHOZHPGVKWPRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(3-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(3-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(3-phenylpropyl)-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): 3.4881406
• LogD (pH = 7.4): 3.4882512
• Log P: 3.4882526
• 摩尔折射率: 121.0783 cm^3
• 极化性: 40.634327 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.74
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7