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

• ChemBase编号: 543030
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCN(CC)CC)(C)C
• Canonical SMILES: CCN(CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC)CC
• InChI: InChI=1S/C23H34N4O2/c1-6-26(7-2)13-12-22(28)25-20-14-23(3,4)15-21-19(20)16-24-27(21)17-8-10-18(29-5)11-9-17/h8-11,16,20H,6-7,12-15H2,1-5H3,(H,25,28)
• InChIKey: VHXZOHGPTYNFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(diethylamino)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
• 别名: N~3~,N~3~-diethyl-N~1~-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.392462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39466593
• LogD (pH = 7.4): 0.7495967
• Log P: 3.028088
• 摩尔折射率: 117.6627 cm^3
• 极化性: 45.78902 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4