3-{[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase编号: 508237
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(c(nc(n1)C1CC1)Cn1nnc2c(c1=O)cccc2)c1ncccc1C
• Canonical SMILES: O=c1n(nnc2c1cccc2)Cc1nc(nn1c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H17N7O/c1-12-5-4-10-20-18(12)26-16(21-17(23-26)13-8-9-13)11-25-19(27)14-6-2-3-7-15(14)22-24-25/h2-7,10,13H,8-9,11H2,1H3
• InChIKey: ULEADBJYGMTTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC传统名: 3-{[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazin-4-one
• 别名: 3-{[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3-benzotriazin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.393553
• LogD (pH = 7.4): 4.393701
• Log P: 4.393703
• 摩尔折射率: 104.7746 cm^3
• 极化性: 36.669884 Å^3
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.51
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 4