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

• ChemBase编号: 502503
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NC[C@@H]1[C@@H]2C3(CC3)[C@H](C=C2)C1
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H22N4O/c1-13-16(12-23-24(13)18-4-2-3-9-21-18)19(25)22-11-14-10-15-5-6-17(14)20(15)7-8-20/h2-6,9,12,14-15,17H,7-8,10-11H2,1H3,(H,22,25)/t14-,15-,17-/m1/s1
• InChIKey: DQXISHASTFAMAA-BFYDXBDKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6258135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2511227
• LogD (pH = 7.4): 2.2511718
• Log P: 2.2511725
• 摩尔折射率: 98.4782 cm^3
• 极化性: 36.427235 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.9
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4