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

• ChemBase编号: 578581
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCc1cn(nc1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C22H27N5O/c1-15-7-9-18(11-16(15)2)27-21-6-4-5-20(19(21)13-24-27)25-22(28)10-8-17-12-23-26(3)14-17/h7,9,11-14,20H,4-6,8,10H2,1-3H3,(H,25,28)
• InChIKey: MZJMUFRYDRSNCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.489993
• LogD (pH = 7.4): 3.490175
• Log P: 3.4901772
• 摩尔折射率: 122.8589 cm^3
• 极化性: 42.381557 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: 2.68
• LOG S: -6.58
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5