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

• ChemBase编号: 683021
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(c2c(C(NC(=O)c3cc(n[nH]3)C3CC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H27N5O/c1-14-6-4-5-7-20(14)28-21-12-23(2,3)11-19(16(21)13-24-28)25-22(29)18-10-17(26-27-18)15-8-9-15/h4-7,10,13,15,19H,8-9,11-12H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: LDMLWPLWNRUSKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.708319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8463857
• LogD (pH = 7.4): 3.8444996
• Log P: 3.8465796
• 摩尔折射率: 114.8412 cm^3
• 极化性: 43.363384 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: 3.66
• LOG S: -5.16
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4