1-(diphenylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 499399
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C24H29N5O2/c1-27(13-8-14-28-15-17-31-18-16-28)24(30)22-19-29(26-25-22)23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,19,23H,8,13-18H2,1H3
• InChIKey: HIDNIXOOTCIIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-methyl-N-[3-(4-morpholinyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6984731
• LogD (pH = 7.4): 2.963116
• Log P: 3.0728898
• 摩尔折射率: 132.6726 cm^3
• 极化性: 46.265594 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.98
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8