[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 730535
• 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)Cl)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1nn(c(c1CN(Cc1ccccn1)CC1CCCO1)Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-13-16(17(18)21(2)20-13)12-22(11-15-7-5-9-23-15)10-14-6-3-4-8-19-14/h3-4,6,8,15H,5,7,9-12H2,1-2H3
• InChIKey: UVXTXMFACKTEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4577115
• LogD (pH = 7.4): 1.7932777
• Log P: 1.7997898
• 摩尔折射率: 103.0897 cm^3
• 极化性: 35.63987 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -1.17
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6