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

• ChemBase编号: 857990
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccc(F)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H30FN5O/c1-3-28-20-9-8-18(24-15-16-4-6-17(23)7-5-16)14-19(20)21(25-28)22(29)27-12-10-26(2)11-13-27/h4-7,18,24H,3,8-15H2,1-2H3
• InChIKey: HFQBIRRLZMQCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(4-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(4-fluorobenzyl)-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): -2.0034866
• LogD (pH = 7.4): 0.39132923
• Log P: 2.3113792
• 摩尔折射率: 124.7042 cm^3
• 极化性: 42.68851 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: 1.95
• LOG S: -3.81
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4