N-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 346061
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1c(Cl)cccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1ccccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29ClN4O/c1-2-27-20-10-9-17(24-12-11-16-7-3-4-8-19(16)23)15-18(20)21(25-27)22(28)26-13-5-6-14-26/h3-4,7-8,17,24H,2,5-6,9-15H2,1H3
• InChIKey: JXVDCJGDKMTKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(2-chlorophenyl)ethyl]-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): 0.4213637
• LogD (pH = 7.4): 1.3462366
• Log P: 3.620061
• 摩尔折射率: 125.5385 cm^3
• 极化性: 43.290787 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5