N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 553356
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C25H34N4O/c1-17(2)16-29-23-10-9-20(26-21-13-18-7-3-4-8-19(18)14-21)15-22(23)24(27-29)25(30)28-11-5-6-12-28/h3-4,7-8,17,20-21,26H,5-6,9-16H2,1-2H3
• InChIKey: UKGHQQGQAMXRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7949068
• LogD (pH = 7.4): 1.6302766
• Log P: 4.003167
• 摩尔折射率: 132.7091 cm^3
• 极化性: 46.14369 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4