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

• ChemBase编号: 713425
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1cccnc1
• InChI: InChI=1S/C15H21N5O/c1-12(2)20-11-17-18-14(20)10-19(3)15(21)7-6-13-5-4-8-16-9-13/h4-5,8-9,11-12H,6-7,10H2,1-3H3
• InChIKey: QDCMPJUYNVDXOS-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-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.102052845
• LogD (pH = 7.4): 0.19275318
• Log P: 0.19407679
• 摩尔折射率: 82.6 cm^3
• 极化性: 30.821707 Å^3
• 极化表面积: 63.91 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: 0.18
• LOG S: -1.46
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6