5-[bis(prop-2-en-1-yl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 436371
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC=C)CC=C)C(=O)N(C)C
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC=C)C(=O)N(C)C)CC=C
• InChI: InChI=1S/C19H28N4O/c1-6-11-22(12-7-2)15-9-10-17-16(14-15)18(19(24)21(4)5)20-23(17)13-8-3/h6-8,15H,1-3,9-14H2,4-5H3
• InChIKey: HRBRFNIVXLZKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[bis(prop-2-en-1-yl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[bis(prop-2-en-1-yl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-(diallylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17955261
• LogD (pH = 7.4): 1.9536881
• Log P: 2.817074
• 摩尔折射率: 111.8593 cm^3
• 极化性: 37.519363 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: 1.5
• LOG S: -2.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8