N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 421518
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(c2c(C(NC(=O)CCc3c4c(n[nH]3)CCCC4)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C26H33N5O/c1-17-8-4-7-11-23(17)31-24-15-26(2,3)14-22(19(24)16-27-31)28-25(32)13-12-21-18-9-5-6-10-20(18)29-30-21/h4,7-8,11,16,22H,5-6,9-10,12-15H2,1-3H3,(H,28,32)(H,29,30)
• InChIKey: CIDRVLZZSDLBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Log P: 4.53041
• 摩尔折射率: 128.7153 cm^3
• 极化性: 49.024323 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.337704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5294485
• LogD (pH = 7.4): 4.530398

Provided by Chembridge

• Log P: 4.36
• LOG S: -7.35
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2