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

• ChemBase编号: 333996
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H31N5O/c1-3-27-20-10-9-18(23-16-17-7-5-4-6-8-17)15-19(20)21(24-27)22(28)26-13-11-25(2)12-14-26/h4-8,18,23H,3,9-16H2,1-2H3
• InChIKey: MQPVDWGMKOMTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-1-ethyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1839175
• LogD (pH = 7.4): 0.06840853
• Log P: 2.1686773
• 摩尔折射率: 124.4878 cm^3
• 极化性: 43.02711 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4