[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 359950
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CCn1nc(c(c1C)CN(CC1CCN(CC1)Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C21H34N4O/c1-6-25-18(4)21(17(3)22-25)15-23(5)13-19-9-11-24(12-10-19)14-20-8-7-16(2)26-20/h7-8,19H,6,9-15H2,1-5H3
• InChIKey: GHNJPFGRAODTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.772463
• LogD (pH = 7.4): -0.53669405
• Log P: 2.50193
• 摩尔折射率: 120.4162 cm^3
• 极化性: 41.382366 Å^3
• 极化表面积: 37.44 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: 3.2
• LOG S: -3.27
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6