N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 664509
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(n(ncc1)Cc1cnccc1)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C18H19N5OS/c24-18(16-6-5-15(25-16)14-4-2-9-20-14)22-17-7-10-21-23(17)12-13-3-1-8-19-11-13/h1,3,5-8,10-11,14,20H,2,4,9,12H2,(H,22,24)
• InChIKey: NLCGNZFEQMKFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[1-(3-pyridinylmethyl)-1H-pyrazol-5-yl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.116519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1338155
• LogD (pH = 7.4): 0.19195218
• Log P: 2.1583166
• 摩尔折射率: 109.3371 cm^3
• 极化性: 37.04639 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.28
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5