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

• ChemBase编号: 446749
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C18H25N5O/c1-2-16(14-9-11-19-12-10-14)20-18(24)17-13-23(22-21-17)15-7-5-3-4-6-8-15/h9-13,15-16H,2-8H2,1H3,(H,20,24)
• InChIKey: ZBTSHSPDCCISAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[1-(pyridin-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[1-(pyridin-4-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-[1-(4-pyridinyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0619328
• LogD (pH = 7.4): 3.1685224
• Log P: 3.170134
• 摩尔折射率: 103.9352 cm^3
• 极化性: 35.405464 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4