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

• ChemBase编号: 586899
• 分子式: C28H41N5O
• 平均质量: 463.65804
• 单一同位素质量: 463.33111096
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCC1)c1ccccc1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C28H41N5O/c1-3-33-25-13-12-23(29-21-28(14-7-8-15-28)22-10-5-4-6-11-22)20-24(25)26(30-33)27(34)32-17-9-16-31(2)18-19-32/h4-6,10-11,23,29H,3,7-9,12-21H2,1-2H3
• InChIKey: TUNCBZPBDMDBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-[(1-phenylcyclopentyl)methyl]-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): -1.6928421
• LogD (pH = 7.4): 0.7186276
• Log P: 3.6856833
• 摩尔折射率: 150.3777 cm^3
• 极化性: 53.277733 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: 3.06
• LOG S: -5.0
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5