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

• ChemBase编号: 638828
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCC(C2)N(CC=C)CC=C)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C)CC=C
• InChI: InChI=1S/C21H28N4O2/c1-5-11-25(12-6-2)16-8-10-19-18(13-16)20(23-24(19)4)21(26)22-14-17-9-7-15(3)27-17/h5-7,9,16H,1-2,8,10-14H2,3-4H3,(H,22,26)
• InChIKey: VHIQCSLVPIFBDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20269808
• LogD (pH = 7.4): 1.976821
• Log P: 2.846429
• 摩尔折射率: 119.9531 cm^3
• 极化性: 40.37599 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.28
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8