N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 773303
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2n[nH]cc2)C1)C(C)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cc[nH]n1)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)15-10-23(14-5-8-22(9-6-14)13(3)24)11-17(15)20-18(25)16-4-7-19-21-16/h4,7,12,14-15,17H,5-6,8-11H2,1-3H3,(H,19,21)(H,20,25)/t15-,17+/m1/s1
• InChIKey: LGCBHOBHKQUZQE-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-isopropylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 97.2225 cm^3
• 极化性: 37.059143 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.438464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.018954
• LogD (pH = 7.4): -1.4143775
• Log P: -0.202672

Provided by Chembridge

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.85