N-(1-methyl-1H-pyrazol-5-yl)-2-{4-[5-(piperazin-1-ylmethyl)thiophen-3-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 575556
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(n(ncc1)C)NC(=O)Cn1ncc(c2cc(sc2)CN2CCNCC2)c1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1csc(c1)CN1CCNCC1
• InChI: InChI=1S/C18H23N7OS/c1-23-17(2-3-20-23)22-18(26)12-25-10-15(9-21-25)14-8-16(27-13-14)11-24-6-4-19-5-7-24/h2-3,8-10,13,19H,4-7,11-12H2,1H3,(H,22,26)
• InChIKey: NLIBEATZDXHEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-2-{4-[5-(piperazin-1-ylmethyl)thiophen-3-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-methylpyrazol-3-yl)-2-{4-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrazol-1-yl}acetamide
• 别名: N-(1-methyl-1H-pyrazol-5-yl)-2-{4-[5-(piperazin-1-ylmethyl)-3-thienyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.077309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.416568
• LogD (pH = 7.4): -1.0744599
• Log P: 0.7961173
• 摩尔折射率: 128.8042 cm^3
• 极化性: 41.32011 Å^3
• 极化表面积: 80.01 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.92
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 6