N-cyclohexyl-3-{[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}propanamide

• ChemBase编号: 362410
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(ncnn1C)C(C1CC1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C16H27N5O/c1-21-16(18-11-19-21)15(12-7-8-12)17-10-9-14(22)20-13-5-3-2-4-6-13/h11-13,15,17H,2-10H2,1H3,(H,20,22)
• InChIKey: CYIPKEQMRPSZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]amino}propanamide
• 别名: N-cyclohexyl-3-{[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.539844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5992909
• LogD (pH = 7.4): 0.97784394
• Log P: 1.2696351
• 摩尔折射率: 96.9149 cm^3
• 极化性: 33.23812 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.51
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7