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

• ChemBase编号: 790796
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC(=C)C)CC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)CC(=C)C
• InChI: InChI=1S/C21H30N4O2/c1-6-25(13-15(2)3)16-9-10-19-18(12-16)20(22-24(19)5)21(26)23(4)14-17-8-7-11-27-17/h7-8,11,16H,2,6,9-10,12-14H2,1,3-5H3
• InChIKey: MJQUGVMQBMZUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[ethyl(2-methyl-2-propen-1-yl)amino]-N-(2-furylmethyl)-N,1-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): -0.5024492
• LogD (pH = 7.4): 1.0486504
• Log P: 2.7394633
• 摩尔折射率: 119.568 cm^3
• 极化性: 40.694023 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.94
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6