N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{3-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 790764
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(c2scc(c2)CN2CCCC2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ccc(n1)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H24N6OS/c1-14-9-18(23(2)21-14)20-19(26)12-25-8-5-16(22-25)17-10-15(13-27-17)11-24-6-3-4-7-24/h5,8-10,13H,3-4,6-7,11-12H2,1-2H3,(H,20,26)
• InChIKey: DEDSBRLIKWDKRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0320266
• LogD (pH = 7.4): 0.60356766
• Log P: 2.1193302
• 摩尔折射率: 129.8093 cm^3
• 极化性: 41.56115 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.32
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6