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

• ChemBase编号: 793387
• 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)NCc1cc(F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H30FN5O/c1-3-28-20-8-7-18(24-15-16-5-4-6-17(23)13-16)14-19(20)21(25-28)22(29)27-11-9-26(2)10-12-27/h4-6,13,18,24H,3,7-12,14-15H2,1-2H3
• InChIKey: LWHINWUFSXJAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(3-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): -1.9858559
• LogD (pH = 7.4): 0.45873424
• Log P: 2.3113792
• 摩尔折射率: 124.7042 cm^3
• 极化性: 42.688496 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