N-[(3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 865962
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N5O3/c24-15-10-23(18(26)16-12-4-1-5-13(12)21-22-16)8-6-14(15)20-17(25)11-3-2-7-19-9-11/h2-3,7,9,14-15,24H,1,4-6,8,10H2,(H,20,25)(H,21,22)/t14-,15-/m1/s1
• InChIKey: MKXXMAMYBBJQLE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.519542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29579622
• LogD (pH = 7.4): -0.29078123
• Log P: -0.2907165
• 摩尔折射率: 95.5942 cm^3
• 极化性: 35.328552 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.37
• LOG S: -1.93
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3