N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 691384
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc([nH]n1)C(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H19N3OS/c1-10-2-5-16(22-10)14-8-15(20-19-14)17(21)18-9-13-7-11-3-4-12(13)6-11/h2-5,8,11-13H,6-7,9H2,1H3,(H,18,21)(H,19,20)/t11-,12+,13+/m1/s1
• InChIKey: XWHPMXCDWPAGLU-AGIUHOORSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994539
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1457965
• LogD (pH = 7.4): 3.1352983
• Log P: 3.145937
• 摩尔折射率: 89.864 cm^3
• 极化性: 34.384186 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.77
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4