N-(1H-indazol-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 731204
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)Nc2cc3c([nH]nc3)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H23N5O/c1-12-4-2-3-7-22(12)15-10-21(11-15)17(23)19-14-5-6-16-13(8-14)9-18-20-16/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3,(H,18,20)(H,19,23)
• InChIKey: HBQYTEPSUNJUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(1H-indazol-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-1H-indazol-5-yl-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.112286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6509148
• LogD (pH = 7.4): 1.113861
• Log P: 1.8216524
• 摩尔折射率: 91.6873 cm^3
• 极化性: 35.455856 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.04
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2