3-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 572331
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H18N4OS/c23-18(16-9-15(21-22-16)12-5-7-19-8-6-12)20-10-13-11-24-17-4-2-1-3-14(13)17/h5-9,11H,1-4,10H2,(H,20,23)(H,21,22)
• InChIKey: LXOJWYVNMFHRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.334493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1677887
• LogD (pH = 7.4): 3.1717482
• Log P: 3.1767592
• 摩尔折射率: 95.344 cm^3
• 极化性: 36.581783 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4