N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 755785
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H22N6O/c1-14(2)24-13-19-21-17(24)12-22(3)18(25)16-7-4-6-15(10-16)11-23-9-5-8-20-23/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: DFQQGJXFSJICMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1391127
• LogD (pH = 7.4): 1.1393454
• Log P: 1.1393484
• 摩尔折射率: 109.6205 cm^3
• 极化性: 35.9834 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.14
• LOG S: -3.1
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6