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

• ChemBase编号: 623133
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCCC1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC=C)C(=O)N1CCCC1)CC=C
• InChI: InChI=1S/C21H30N4O/c1-4-11-23(12-5-2)17-9-10-19-18(16-17)20(22-25(19)13-6-3)21(26)24-14-7-8-15-24/h4-6,17H,1-3,7-16H2
• InChIKey: YGVSRJFZKZMARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-tris(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,N,1-tris(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N,1-triallyl-3-(1-pyrrolidinylcarbonyl)-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): 0.58548313
• LogD (pH = 7.4): 2.3596187
• Log P: 3.2228715
• 摩尔折射率: 119.4003 cm^3
• 极化性: 40.474396 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: 2.14
• LOG S: -3.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8