N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 731993
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H33N5O2/c1-2-27-13-5-6-18(27)16-24-21(29)10-9-17-11-14-28(15-12-17)23(30)22-19-7-3-4-8-20(19)25-26-22/h3-4,7-8,17-18H,2,5-6,9-16H2,1H3,(H,24,29)(H,25,26)
• InChIKey: REVLEAQCELZTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(1H-indazol-3-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.217482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1693419
• LogD (pH = 7.4): 0.48999324
• Log P: 1.70894
• 摩尔折射率: 118.8287 cm^3
• 极化性: 46.38643 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.24
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6