[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 380420
• 分子式: C15H20ClN3OS
• 平均质量: 325.8568
• 单一同位素质量: 325.10156096
• SMILES: c1(nn(cc1Cl)C)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cn1cc(c(n1)CN(Cc1cscc1)CC1CCCO1)Cl
• InChI: InChI=1S/C15H20ClN3OS/c1-18-9-14(16)15(17-18)10-19(7-12-4-6-21-11-12)8-13-3-2-5-20-13/h4,6,9,11,13H,2-3,5,7-8,10H2,1H3
• InChIKey: MJOKWRSETURTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(4-chloro-1-methylpyrazol-3-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(4-chloro-1-methyl-1H-pyrazol-3-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.462753
• LogD (pH = 7.4): 2.9402819
• Log P: 2.9515233
• 摩尔折射率: 97.7598 cm^3
• 极化性: 33.445145 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6