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

• ChemBase编号: 451081
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2n[nH]c(c2)COc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C22H25N3O3/c1-27-19-4-2-3-5-20(19)28-13-16-11-18(25-24-16)21(26)23-12-14-10-15-6-7-17(14)22(15)8-9-22/h2-7,11,14-15,17H,8-10,12-13H2,1H3,(H,23,26)(H,24,25)/t14-,15-,17-/m1/s1
• InChIKey: KRNAWHHLLKXXRN-BFYDXBDKSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-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-(2-methoxyphenoxymethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)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: 9.114039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6080694
• LogD (pH = 7.4): 2.600069
• Log P: 2.6081738
• 摩尔折射率: 107.5421 cm^3
• 极化性: 40.601402 Å^3
• 极化表面积: 76.24 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: -4.95
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6