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

• ChemBase编号: 445881
• 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)C(Cn2ncnc2)C)cccn1
• Canonical SMILES: O=C(C(Cn1cncn1)C)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H28N6O/c1-15(12-25-14-20-13-23-25)19(26)22-11-16-7-6-10-21-18(16)24(2)17-8-4-3-5-9-17/h6-7,10,13-15,17H,3-5,8-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: HEHVMRKJMJKPOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.224976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6996139
• LogD (pH = 7.4): 2.3734565
• Log P: 2.3978746
• 摩尔折射率: 114.4249 cm^3
• 极化性: 38.66924 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.57
• LOG S: -3.14
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7