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

• ChemBase编号: 748064
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H29ClN4O/c1-14-5-6-17(25-14)12-24-9-7-16(8-10-24)11-22(3)13-18-15(2)21-23(4)19(18)20/h5-6,16H,7-13H2,1-4H3
• InChIKey: OCHDMNCRQHROSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(5-chloro-1,3-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): -3.2377176
• LogD (pH = 7.4): 0.22977723
• Log P: 2.264616
• 摩尔折射率: 115.3238 cm^3
• 极化性: 39.680878 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.09
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6