3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide

• ChemBase编号: 771315
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N(Cc1n(cnn1)C(C)C)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-11(2)23-10-19-20-16(23)9-22(7)17(26)8-12(3)24-14(5)18(15(6)25)13(4)21-24/h10-12H,8-9H2,1-7H3
• InChIKey: BKTNTQMZKBCFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbutanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.32417
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22325875
• LogD (pH = 7.4): -0.22256644
• Log P: -0.2225576
• 摩尔折射率: 113.0985 cm^3
• 极化性: 37.667885 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.55
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 7