N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 505686
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-22(2,3)21(28)25-20-8-11-23-27(20)18-9-12-26(13-10-18)15-17-14-16-6-4-5-7-19(16)24-17/h4-8,11,14,18,24H,9-10,12-13,15H2,1-3H3,(H,25,28)
• InChIKey: WSCGOCUOFYPLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.376193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58223623
• LogD (pH = 7.4): 2.3541727
• Log P: 3.297686
• 摩尔折射率: 123.8078 cm^3
• 极化性: 44.12268 Å^3
• 极化表面积: 65.95 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: 2.76
• LOG S: -5.4
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5