4-[3-(azepane-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 742464
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(C=O)CCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCCN(CC1)C=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H37N5O2/c1-2-10-28-21-9-8-19(26-14-7-11-25(18-29)15-16-26)17-20(21)22(24-28)23(30)27-12-5-3-4-6-13-27/h18-19H,2-17H2,1H3
• InChIKey: XNTSZEYDPJLCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-[3-(1-azepanylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24075598
• LogD (pH = 7.4): 1.446379
• Log P: 1.8828646
• 摩尔折射率: 131.083 cm^3
• 极化性: 45.289227 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.44
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2