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

• ChemBase编号: 331881
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N4O/c1-2-27-21-10-9-18(24-19-13-16-7-3-4-8-17(16)14-19)15-20(21)22(25-27)23(28)26-11-5-6-12-26/h3-4,7-8,18-19,24H,2,5-6,9-15H2,1H3
• InChIKey: MGZPVTDQIAEMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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): -0.09260883
• LogD (pH = 7.4): 0.7425461
• Log P: 3.1156719
• 摩尔折射率: 123.7135 cm^3
• 极化性: 42.45838 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3