N-[(3R,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 746975
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: CCc1nn(c(c1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1)Cl)C
• InChI: InChI=1S/C17H23ClN6O2/c1-3-12-11(16(18)23(2)22-12)9-24-7-4-13(15(25)10-24)21-17(26)14-8-19-5-6-20-14/h5-6,8,13,15,25H,3-4,7,9-10H2,1-2H3,(H,21,26)/t13-,15-/m1/s1
• InChIKey: OMWIQYFNCQVCKI-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.680104
• LogD (pH = 7.4): -0.4592935
• Log P: -0.36212638
• 摩尔折射率: 109.4358 cm^3
• 极化性: 37.59642 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.16
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5