(1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 693410
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-12-16(11-22-8-7-13(9-19)10-22)17(21(2)20-12)23-15-5-3-14(18)4-6-15/h3-6,13H,7-11,19H2,1-2H3
• InChIKey: SMBMHRUGLHRDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9355803
• LogD (pH = 7.4): -0.93466944
• Log P: 1.9362622
• 摩尔折射率: 103.8945 cm^3
• 极化性: 36.216457 Å^3
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.77
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 5