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

• ChemBase编号: 428017
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H36N4O/c1-3-12-27-21-9-8-19(25-15-10-18(2)11-16-25)17-20(21)22(24-27)23(28)26-13-6-4-5-7-14-26/h3,18-19H,1,4-17H2,2H3
• InChIKey: KIKHOQOQCPCUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-5-(4-methyl-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): 0.669502
• LogD (pH = 7.4): 2.3270712
• Log P: 3.7868943
• 摩尔折射率: 126.9675 cm^3
• 极化性: 43.909264 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: 3.33
• LOG S: -4.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4