N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 549804
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1n(c(c(c1C)CCC(=O)NC1Cc2c([nH]nc2)CC1)C)C
• Canonical SMILES: O=C(NC1CCc2c(C1)cn[nH]2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N5O/c1-10-14(11(2)21(3)20-10)5-7-16(22)18-13-4-6-15-12(8-13)9-17-19-15/h9,13H,4-8H2,1-3H3,(H,17,19)(H,18,22)
• InChIKey: GFXBOKCMDHYPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.31549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.854089
• LogD (pH = 7.4): 0.8566902
• Log P: 0.85672396
• 摩尔折射率: 97.9974 cm^3
• 极化性: 32.199997 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.51
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4