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

• ChemBase编号: 779825
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1cc(n[nH]1)C(C)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C23H29N5O/c1-14(2)18-10-19(27-26-18)22(29)25-20-11-23(4,5)12-21-17(20)13-24-28(21)16-8-6-15(3)7-9-16/h6-10,13-14,20H,11-12H2,1-5H3,(H,25,29)(H,26,27)
• InChIKey: LRIKHQXJSBAZBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.743623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.310102
• LogD (pH = 7.4): 4.3083873
• Log P: 4.3103056
• 摩尔折射率: 116.6434 cm^3
• 极化性: 44.092667 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: 3.95
• LOG S: -5.43
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4