N-{1-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 643840
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N5O/c1-22(2,3)21(28)25-20-8-11-24-27(20)17-9-12-26(13-10-17)15-16-14-23-19-7-5-4-6-18(16)19/h4-8,11,14,17,23H,9-10,12-13,15H2,1-3H3,(H,25,28)
• InChIKey: UAASEHFEFJHIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14983708
• LogD (pH = 7.4): 1.7165455
• Log P: 3.3776848
• 摩尔折射率: 123.9303 cm^3
• 极化性: 44.122505 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: -5.16
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5