3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 470994
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCOC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-4-11-25-19-9-8-17(22-10-14-27-16(2)3)15-18(19)20(23-25)21(26)24-12-6-5-7-13-24/h4,16-17,22H,1,5-15H2,2-3H3
• InChIKey: WOUFIVVDVIJFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(2-isopropoxyethyl)-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-isopropoxyethyl)-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5286654
• LogD (pH = 7.4): 0.87424016
• Log P: 2.5483
• 摩尔折射率: 120.5921 cm^3
• 极化性: 41.64707 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.66
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7