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

• ChemBase编号: 560150
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC=C)CC=C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H32N4O/c1-4-12-24(13-5-2)18-10-11-20-19(17-18)21(23-26(20)14-6-3)22(27)25-15-8-7-9-16-25/h4-6,18H,1-3,7-17H2
• InChIKey: DGJRKPHZRSOQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-N,N,1-tris(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(piperidine-1-carbonyl)-N,N,1-tris(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N,1-triallyl-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): 1.0300517
• LogD (pH = 7.4): 2.8041873
• Log P: 3.6674402
• 摩尔折射率: 124.0013 cm^3
• 极化性: 42.317932 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8