N-(3-chlorophenyl)-4-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase编号: 460964
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: n1(c(nc(n1)C)CCCC(=O)Nc1cc(Cl)ccc1)c1ncccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCCc1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C18H18ClN5O/c1-13-21-17(24(23-13)16-8-2-3-11-20-16)9-5-10-18(25)22-15-7-4-6-14(19)12-15/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,22,25)
• InChIKey: TWGUJDBSDCINHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-4-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]butanamide
• IUPAC传统名: N-(3-chlorophenyl)-4-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]butanamide
• 别名: N-(3-chlorophenyl)-4-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.864973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.707109
• LogD (pH = 7.4): 3.7071626
• Log P: 3.7071636
• 摩尔折射率: 99.3919 cm^3
• 极化性: 36.755722 Å^3
• 极化表面积: 72.7 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: 2.81
• LOG S: -4.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6