N-[(2-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 754520
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccccc1F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H32FN5O/c1-3-10-29-21-9-8-18(25-16-17-6-4-5-7-20(17)24)15-19(21)22(26-29)23(30)28-13-11-27(2)12-14-28/h4-7,18,25H,3,8-16H2,1-2H3
• InChIKey: MKRFSYQHXNAESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-fluorobenzyl)-3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-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): -1.2915208
• LogD (pH = 7.4): 1.4125559
• Log P: 2.8339016
• 摩尔折射率: 129.2282 cm^3
• 极化性: 44.52655 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4