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

• ChemBase编号: 509433
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C23H32FN5O/c1-3-29-21-10-9-18(25-16-17-7-4-5-8-20(17)24)15-19(21)22(26-29)23(30)28-12-6-11-27(2)13-14-28/h4-5,7-8,18,25H,3,6,9-16H2,1-2H3
• InChIKey: ZFAMFRFVYFTYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-fluorophenyl)methyl]-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-fluorophenyl)methyl]-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-fluorobenzyl)-3-[(4-methyl-1,4-diazepan-1-yl)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): -2.726308
• LogD (pH = 7.4): 0.5613124
• Log P: 2.3713388
• 摩尔折射率: 129.5696 cm^3
• 极化性: 44.52656 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: 1.73
• LOG S: -3.81
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4