1-(diphenylmethyl)-N-methyl-N-(oxan-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 409220
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C23H26N4O2/c1-26(16-18-12-14-29-15-13-18)23(28)21-17-27(25-24-21)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17-18,22H,12-16H2,1H3
• InChIKey: YAHRAFFCOCNOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-methyl-N-(oxan-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-methyl-N-(oxan-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6345727
• LogD (pH = 7.4): 3.634573
• Log P: 3.634573
• 摩尔折射率: 124.0071 cm^3
• 极化性: 42.89687 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.76
• LOG S: -4.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6