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

• ChemBase编号: 556069
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c1-3-8-25-19-5-4-17(23-9-6-16(2)7-10-23)15-18(19)20(22-25)21(26)24-11-13-27-14-12-24/h3,16-17H,1,4-15H2,2H3
• InChIKey: NPQQPLQTDSAVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidin-1-yl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-methylpiperidin-1-yl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-5-(4-methyl-1-piperidinyl)-3-(4-morpholinylcarbonyl)-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): -0.84390485
• LogD (pH = 7.4): 0.813682
• Log P: 2.2734592
• 摩尔折射率: 119.299 cm^3
• 极化性: 40.92098 Å^3
• 极化表面积: 50.6 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: 1.74
• LOG S: -3.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4