N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 555280
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCn1c(ncc1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C22H27N5O/c1-16-23-10-12-26(16)11-9-21(28)25-19-13-22(2,3)14-20-18(19)15-24-27(20)17-7-5-4-6-8-17/h4-8,10,12,15,19H,9,11,13-14H2,1-3H3,(H,25,28)
• InChIKey: YNGKOOADFQXYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.40098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4709445
• LogD (pH = 7.4): 2.239775
• Log P: 2.4834905
• 摩尔折射率: 110.0644 cm^3
• 极化性: 42.550045 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: 3.12
• LOG S: -6.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5