1-cycloheptyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 405886
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1nnn(c1)C1CCCCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-20-11-7-10-15(20)12-21(2)17(23)16-13-22(19-18-16)14-8-5-3-4-6-9-14/h13-15H,3-12H2,1-2H3
• InChIKey: LCRYPDSELBBSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-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): -0.2870135
• LogD (pH = 7.4): 1.4846593
• Log P: 2.432121
• 摩尔折射率: 102.6637 cm^3
• 极化性: 34.8799 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4