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

• ChemBase编号: 615796
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC=C)CC=C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1)CC=C
• InChI: InChI=1S/C21H32N4O/c1-4-12-23(13-5-2)17-10-11-19-18(16-17)20(22-25(19)6-3)21(26)24-14-8-7-9-15-24/h4-5,17H,1-2,6-16H2,3H3
• InChIKey: OAKNKXNSGJDNND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6522876
• LogD (pH = 7.4): 2.4264202
• Log P: 3.2929983
• 摩尔折射率: 119.5872 cm^3
• 极化性: 40.633778 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6