5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 777039
• 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)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)Cc1ccccc1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C28H41N5O/c1-3-33-26-11-10-24(31-16-12-23(13-17-31)20-22-8-5-4-6-9-22)21-25(26)27(29-33)28(34)32-15-7-14-30(2)18-19-32/h4-6,8-9,23-24H,3,7,10-21H2,1-2H3
• InChIKey: IXKGJDPMFAGMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-benzyl-1-piperidinyl)-1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.68728
• LogD (pH = 7.4): 1.6609863
• Log P: 3.6029696
• 摩尔折射率: 151.4219 cm^3
• 极化性: 53.280426 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 3.33
• LOG S: -4.51
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4