N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine

• ChemBase编号: 383258
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN(C1CCSCC1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(C1CCSCC1)C
• InChI: InChI=1S/C18H25N3OS/c1-20(17-6-10-23-11-7-17)13-15-4-5-18(22-2)16(12-15)14-21-9-3-8-19-21/h3-5,8-9,12,17H,6-7,10-11,13-14H2,1-2H3
• InChIKey: AGBUBUNUSFFNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine
• 别名: N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60898906
• LogD (pH = 7.4): 0.7171926
• Log P: 2.7619648
• 摩尔折射率: 109.033 cm^3
• 极化性: 37.75909 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: 2.55
• LOG S: -2.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6