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

• ChemBase编号: 757897
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1cc([nH]n1)c1ccc(cc1)C)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O/c1-12-2-5-14(6-3-12)17-10-18(22-21-17)19(23)20-11-16-9-13-4-7-15(16)8-13/h2-7,10,13,15-16H,8-9,11H2,1H3,(H,20,23)(H,21,22)/t13-,15+,16+/m1/s1
• InChIKey: XEBBWTYFWZCWAW-KBMXLJTQSA-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]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100636
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2362416
• LogD (pH = 7.4): 3.2279935
• Log P: 3.2363496
• 摩尔折射率: 92.959 cm^3
• 极化性: 35.738113 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: 2.86
• LOG S: -3.88
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4