3-(azepane-1-carbonyl)-5-(piperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 858139
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H34N4O/c1-2-12-26-20-11-10-18(24-13-8-5-9-14-24)17-19(20)21(23-26)22(27)25-15-6-3-4-7-16-25/h2,18H,1,3-17H2
• InChIKey: JHIARDLIIAJGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-(piperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-(piperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-5-(1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5010186
• LogD (pH = 7.4): 2.2169206
• Log P: 3.4998753
• 摩尔折射率: 122.4189 cm^3
• 极化性: 42.06671 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4