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

• ChemBase编号: 576493
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC=C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H28N4O/c1-3-10-19-14-8-9-16-15(13-14)17(20-22(16)4-2)18(23)21-11-6-5-7-12-21/h3,14,19H,1,4-13H2,2H3
• InChIKey: HXCOFQOFEOBCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(piperidine-1-carbonyl)-N-(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-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-allyl-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: 1
• LogD (pH = 5.5): -0.8913462
• LogD (pH = 7.4): 0.5251511
• Log P: 2.1787004
• 摩尔折射率: 105.1298 cm^3
• 极化性: 35.34852 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4