methyl 6-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridine-2-carboxylate

• ChemBase编号: 700047
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc(C(=O)OC)ccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cccc(n1)C(=O)OC
• InChI: InChI=1S/C18H26N4O2/c1-6-21(12-16-13(3)20-22(7-2)14(16)4)11-15-9-8-10-17(19-15)18(23)24-5/h8-10H,6-7,11-12H2,1-5H3
• InChIKey: JZHNPSMYJJLPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)pyridine-2-carboxylate
• 别名: methyl 6-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96649224
• LogD (pH = 7.4): 2.0902593
• Log P: 2.16465
• 摩尔折射率: 106.3293 cm^3
• 极化性: 36.272617 Å^3
• 极化表面积: 60.25 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: 1.58
• LOG S: -1.95
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8