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

• ChemBase编号: 343112
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC(=C)C)CC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)N(Cc1cocc1)C)CC(=C)C
• InChI: InChI=1S/C22H32N4O2/c1-6-25(13-16(3)4)18-8-9-20-19(12-18)21(23-26(20)7-2)22(27)24(5)14-17-10-11-28-15-17/h10-11,15,18H,3,6-9,12-14H2,1-2,4-5H3
• InChIKey: WWNWHEZRQLSKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[ethyl(2-methylprop-2-en-1-yl)amino]-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-5-[ethyl(2-methylprop-2-en-1-yl)amino]-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-5-[ethyl(2-methyl-2-propen-1-yl)amino]-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): -0.064425595
• LogD (pH = 7.4): 1.4880632
• Log P: 3.1762702
• 摩尔折射率: 124.4391 cm^3
• 极化性: 42.533478 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 2.78
• LOG S: -2.91
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6