1-methyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 473739
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC[C@@H]1[C@@H]2C3(CC3)[C@H](C=C2)C1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C17H20N4O/c1-20-6-7-21-16(20)13(10-19-21)15(22)18-9-11-8-12-2-3-14(11)17(12)4-5-17/h2-3,6-7,10-12,14H,4-5,8-9H2,1H3,(H,18,22)/t11-,12-,14-/m1/s1
• InChIKey: NWNHRKQQDVVFJV-YRGRVCCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.253966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7011034
• LogD (pH = 7.4): 1.7011031
• Log P: 1.7011037
• 摩尔折射率: 95.4035 cm^3
• 极化性: 31.58083 Å^3
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.15
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3