N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 649870
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-2-22-16(19-13-20-22)12-21-9-8-14(11-21)10-18-17(23)15-6-4-3-5-7-15/h13-15H,2-12H2,1H3,(H,18,23)
• InChIKey: MUDAKOFUXPSLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.664454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11085245
• LogD (pH = 7.4): 1.17166
• Log P: 1.2870728
• 摩尔折射率: 102.8998 cm^3
• 极化性: 35.076942 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6