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

• ChemBase编号: 617131
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC=C)CC=C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC)C(=O)N(Cc1cocc1)C)CC=C
• InChI: InChI=1S/C22H30N4O2/c1-5-11-25(12-6-2)18-8-9-20-19(14-18)21(23-26(20)7-3)22(27)24(4)15-17-10-13-28-16-17/h5-6,10,13,16,18H,1-2,7-9,11-12,14-15H2,3-4H3
• InChIKey: QOUGAUJKXCGTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[bis(prop-2-en-1-yl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[bis(prop-2-en-1-yl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(diallylamino)-1-ethyl-N-(3-furylmethyl)-N-methyl-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): 0.6666577
• LogD (pH = 7.4): 2.4407902
• Log P: 3.3073506
• 摩尔折射率: 124.5712 cm^3
• 极化性: 42.291443 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.29
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8