5-(3-acetylphenoxymethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 787581
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2n[nH]c(c2)COc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C23H25N3O3/c1-14(27)15-3-2-4-19(10-15)29-13-18-11-21(26-25-18)22(28)24-12-16-9-17-5-6-20(16)23(17)7-8-23/h2-6,10-11,16-17,20H,7-9,12-13H2,1H3,(H,24,28)(H,25,26)/t16-,17-,20-/m1/s1
• InChIKey: WTGKQJBTRHBZHA-MBOZVWFJSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.323388
• LogD (pH = 7.4): 2.3153887
• Log P: 2.3234925
• 摩尔折射率: 111.4817 cm^3
• 极化性: 41.81664 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.03
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7