N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]thian-4-amine

• ChemBase编号: 606929
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(n(ncc1)C)C(NC1CCSCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC1CCSCC1
• InChI: InChI=1S/C12H21N3OS/c1-15-12(3-6-13-15)11(9-16-2)14-10-4-7-17-8-5-10/h3,6,10-11,14H,4-5,7-9H2,1-2H3
• InChIKey: GCIQWNLSTGFVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]thian-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9948685
• LogD (pH = 7.4): -0.29671127
• Log P: 0.7449076
• 摩尔折射率: 83.2537 cm^3
• 极化性: 28.176695 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -0.16
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5