N-benzyl-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 321426
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-2-25-19-11-10-17(22-15-16-8-4-3-5-9-16)14-18(19)20(23-25)21(26)24-12-6-7-13-24/h3-5,8-9,17,22H,2,6-7,10-15H2,1H3
• InChIKey: HNZSWXZSWUVXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.59
• 极化表面积: 50.16 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43715277
• LogD (pH = 7.4): 0.69981617
• Log P: 2.727355
• 摩尔折射率: 115.9787 cm^3
• 极化性: 39.65811 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5