N-[(3R,4R)-3-hydroxy-1-(1H-indazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 693901
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(n[nH]c2c1cccc2)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]c2c1cccc2
• InChI: InChI=1S/C19H19N5O3/c25-16-11-24(19(27)17-13-5-1-2-6-14(13)22-23-17)9-7-15(16)21-18(26)12-4-3-8-20-10-12/h1-6,8,10,15-16,25H,7,9,11H2,(H,21,26)(H,22,23)/t15-,16-/m1/s1
• InChIKey: YELIPJLEUHTBRK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(1H-indazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(1H-indazole-3-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(1H-indazol-3-ylcarbonyl)piperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.195863
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.04870237
• LogD (pH = 7.4): -0.044359535
• Log P: -0.04361783
• 摩尔折射率: 99.0092 cm^3
• 极化性: 38.127003 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: -0.99
• LOG S: -2.33
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3