[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 478116
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: Cc1nn(c(c1CN(Cc1ccco1)CCN1CCOCC1)Cl)C
• InChI: InChI=1S/C17H25ClN4O2/c1-14-16(17(18)20(2)19-14)13-22(12-15-4-3-9-24-15)6-5-21-7-10-23-11-8-21/h3-4,9H,5-8,10-13H2,1-2H3
• InChIKey: WRNCUCSNSYENEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-furylmethyl)-2-morpholin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.00326453
• LogD (pH = 7.4): 1.2682837
• Log P: 1.377792
• 摩尔折射率: 106.9986 cm^3
• 极化性: 36.789978 Å^3
• 极化表面积: 46.67 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: 2.57
• LOG S: -2.96
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 7