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

• ChemBase编号: 563689
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(c2c(C(NC(=O)c3[nH]nc(c3C)CC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H29N5O/c1-6-17-15(3)21(27-26-17)22(29)25-18-11-23(4,5)12-20-16(18)13-24-28(20)19-10-8-7-9-14(19)2/h7-10,13,18H,6,11-12H2,1-5H3,(H,25,29)(H,26,27)
• InChIKey: LVDPXNWIFDQSDT-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-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.785763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2805486
• LogD (pH = 7.4): 4.2807207
• Log P: 4.2807403
• 摩尔折射率: 117.1101 cm^3
• 极化性: 44.01679 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: 4.06
• LOG S: -5.52
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4