N,N-diethyl-3-(1-methyl-1H-indazol-5-yl)benzamide

• ChemBase编号: 339130
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1n(c2c(c1)cc(c1cc(C(=O)N(CC)CC)ccc1)cc2)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc2c(c1)cnn2C)CC
• InChI: InChI=1S/C19H21N3O/c1-4-22(5-2)19(23)16-8-6-7-14(11-16)15-9-10-18-17(12-15)13-20-21(18)3/h6-13H,4-5H2,1-3H3
• InChIKey: JEQKXXMRTFAGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-(1-methyl-1H-indazol-5-yl)benzamide
• IUPAC传统名: N,N-diethyl-3-(1-methylindazol-5-yl)benzamide
• 别名: N,N-diethyl-3-(1-methyl-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0788033
• LogD (pH = 7.4): 3.0788174
• Log P: 3.0788174
• 摩尔折射率: 104.7943 cm^3
• 极化性: 37.633923 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4