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

• ChemBase编号: 580060
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: n1(ncc(c1)CN(Cc1cscc1)CC1OCCC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C17H25N3OS/c1-14(2)20-11-16(8-18-20)10-19(9-15-5-7-22-13-15)12-17-4-3-6-21-17/h5,7-8,11,13-14,17H,3-4,6,9-10,12H2,1-2H3
• InChIKey: WZRAOVVDARXQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1-isopropyl-1H-pyrazol-4-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): 1.0450681
• LogD (pH = 7.4): 2.6836433
• Log P: 3.0393896
• 摩尔折射率: 102.6446 cm^3
• 极化性: 35.197136 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.06
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7