N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 657405
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1n(c2c(c1CNC(=O)CCc1c(n(nc1C)C)C)cc(cc2)C)C
• Canonical SMILES: O=C(NCc1nn(c2c1cc(C)cc2)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N5O/c1-12-6-8-18-16(10-12)17(22-24(18)5)11-20-19(25)9-7-15-13(2)21-23(4)14(15)3/h6,8,10H,7,9,11H2,1-5H3,(H,20,25)
• InChIKey: FYHRSYNZSMILSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.477948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9946654
• LogD (pH = 7.4): 1.9971602
• Log P: 1.9971921
• 摩尔折射率: 121.6928 cm^3
• 极化性: 38.422844 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.84
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5