3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 491557
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H31N5O2/c1-27(15-12-18-7-2-3-13-24-18)21(29)11-10-17-6-5-14-28(16-17)23(30)22-19-8-4-9-20(19)25-26-22/h2-3,7,13,17H,4-6,8-12,14-16H2,1H3,(H,25,26)
• InChIKey: XRRJHPYUSOAIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.94689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9390036
• LogD (pH = 7.4): 1.9823965
• Log P: 1.9829811
• 摩尔折射率: 116.8874 cm^3
• 极化性: 44.059685 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.71
• LOG S: -5.44
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7