N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 343735
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)11-20(26)23-19-5-8-22-25(19)17-6-9-24(10-7-17)21(27)18-13-15-3-4-16(18)12-15/h3-5,8,14-18H,6-7,9-13H2,1-2H3,(H,23,26)/t15-,16+,18-/m1/s1
• InChIKey: UFHVNFKKWKGRBR-SOLBZPMBSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-(1-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8311785
• LogD (pH = 7.4): 1.8312542
• Log P: 1.8312556
• 摩尔折射率: 117.5893 cm^3
• 极化性: 40.269653 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.1
• LOG S: -5.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4