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

• ChemBase编号: 676507
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C14H22N6O/c1-11(2)20-10-15-17-13(20)9-18(3)14(21)6-5-12-7-16-19(4)8-12/h7-8,10-11H,5-6,9H2,1-4H3
• InChIKey: VFDCGJSFWFQTCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16060631
• LogD (pH = 7.4): -0.16039343
• Log P: -0.16039072
• 摩尔折射率: 93.6603 cm^3
• 极化性: 30.311054 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: -0.38
• LOG S: -2.3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6