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

• ChemBase编号: 538696
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CCc2nnc([nH]2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)CCc1nnc([nH]1)C)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-14-22-17(24-23-14)10-11-18(26)21-13-15-7-6-12-20-19(15)25(2)16-8-4-3-5-9-16/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: TVCKOTKPZAEWRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.67584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6913924
• LogD (pH = 7.4): 1.3647089
• Log P: 1.3906224
• 摩尔折射率: 103.9346 cm^3
• 极化性: 38.601192 Å^3
• 极化表面积: 86.8 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: 1.15
• LOG S: -4.36
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7