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

• ChemBase编号: 480896
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c(n(nc1C)C)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C24H31N5O/c1-15-11-16(2)13-19(12-15)29-23-8-6-7-22(21(23)14-25-29)26-24(30)10-9-20-17(3)27-28(5)18(20)4/h11-14,22H,6-10H2,1-5H3,(H,26,30)
• InChIKey: FJQGHRFBRLEXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8185077
• LogD (pH = 7.4): 3.821076
• Log P: 3.8211088
• 摩尔折射率: 132.6001 cm^3
• 极化性: 45.90892 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -7.67
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5