N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 838640
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(NC(=O)C2(COC)CCC2)C2CC2)ncnn1C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C14H22N4O2/c1-18-12(15-9-16-18)11(10-4-5-10)17-13(19)14(8-20-2)6-3-7-14/h9-11H,3-8H2,1-2H3,(H,17,19)
• InChIKey: PLHJSZXOFRYMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.641796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.867595
• LogD (pH = 7.4): 0.8676331
• Log P: 0.86763585
• 摩尔折射率: 86.0941 cm^3
• 极化性: 28.753859 Å^3
• 极化表面积: 69.04 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: 0.38
• LOG S: -1.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6