N-[(3R,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 464017
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1[nH]c(c(c1CCC(=O)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H24N6O3/c1-11-12(2)22-23-13(11)3-4-17(26)24-8-5-14(16(25)10-24)21-18(27)15-9-19-6-7-20-15/h6-7,9,14,16,25H,3-5,8,10H2,1-2H3,(H,21,27)(H,22,23)/t14-,16-/m1/s1
• InChIKey: QALGDSZWJVEJDY-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497893
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2687746
• LogD (pH = 7.4): -1.2685387
• Log P: -1.2685354
• 摩尔折射率: 98.9441 cm^3
• 极化性: 37.222744 Å^3
• 极化表面积: 124.1 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: 3
• Log P: -0.45
• LOG S: -2.84
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 5