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

• ChemBase编号: 844229
• 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)NCc1ccc(F)cc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C23H32FN5O/c1-3-29-21-10-9-19(25-16-17-5-7-18(24)8-6-17)15-20(21)22(26-29)23(30)28-12-4-11-27(2)13-14-28/h5-8,19,25H,3-4,9-16H2,1-2H3
• InChIKey: CLZGWDGITGUTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-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-[(4-fluorophenyl)methyl]-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(4-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): -2.9156604
• LogD (pH = 7.4): 0.06272812
• Log P: 2.3713388
• 摩尔折射率: 129.5696 cm^3
• 极化性: 44.526707 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: -3.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4