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

• ChemBase编号: 553067
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2n[nH]c(c2)Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H25N5O/c1-12-7-13(2)25(24-12)11-16-9-18(23-22-16)19(26)21-10-14-8-15-3-4-17(14)20(15)5-6-20/h3-4,7,9,14-15,17H,5-6,8,10-11H2,1-2H3,(H,21,26)(H,22,23)/t14-,15-,17-/m1/s1
• InChIKey: MZMDNMLGVOZUEH-BFYDXBDKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)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: 8.252571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6788715
• LogD (pH = 7.4): 1.6267011
• Log P: 1.6823078
• 摩尔折射率: 113.2603 cm^3
• 极化性: 37.660286 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.88
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5