[1-(2-methyl-1,3-thiazol-4-yl)ethyl][(5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}furan-2-yl)methyl]amine

• ChemBase编号: 778710
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c(c2oc(cc2)CNC(c2nc(sc2)C)C)ccn1CCn1nccc1
• Canonical SMILES: Cc1scc(n1)C(NCc1ccc(o1)c1ccn(n1)CCn1cccn1)C
• InChI: InChI=1S/C19H22N6OS/c1-14(18-13-27-15(2)22-18)20-12-16-4-5-19(26-16)17-6-9-25(23-17)11-10-24-8-3-7-21-24/h3-9,13-14,20H,10-12H2,1-2H3
• InChIKey: JREMXOJJIWBKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methyl-1,3-thiazol-4-yl)ethyl][(5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}furan-2-yl)methyl]amine
• IUPAC传统名: [1-(2-methyl-1,3-thiazol-4-yl)ethyl][(5-{1-[2-(pyrazol-1-yl)ethyl]pyrazol-3-yl}furan-2-yl)methyl]amine
• 别名: 1-(2-methyl-1,3-thiazol-4-yl)-N-[(5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}-2-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1542399
• LogD (pH = 7.4): 2.2831345
• Log P: 2.3589258
• 摩尔折射率: 126.4678 cm^3
• 极化性: 41.062622 Å^3
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.25
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 8