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

• ChemBase编号: 699655
• 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)N1CCC(CC1)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-3-11-26-20-8-7-18(24-14-9-17(2)10-15-24)16-19(20)21(23-26)22(27)25-12-5-4-6-13-25/h3,17-18H,1,4-16H2,2H3
• InChIKey: LQROJIPDRCWWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-5-(4-methyl-1-piperidinyl)-3-(1-piperidinylcarbonyl)-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): 0.22493337
• LogD (pH = 7.4): 1.8825024
• Log P: 3.3423257
• 摩尔折射率: 122.3665 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: 2.77
• LOG S: -4.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4