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

• ChemBase编号: 564836
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H30N4O/c1-2-10-24-18-9-8-16(22-11-6-7-12-22)15-17(18)19(21-24)20(25)23-13-4-3-5-14-23/h2,16H,1,3-15H2
• InChIKey: DBNFGVVWNMIGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-(1-piperidinylcarbonyl)-5-(1-pyrrolidinyl)-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): -0.4685792
• LogD (pH = 7.4): 1.211103
• Log P: 2.610738
• 摩尔折射率: 113.2169 cm^3
• 极化性: 38.382767 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: 1.88
• LOG S: -3.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4