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

• ChemBase编号: 588479
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)NC)C(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)NC)C
• InChI: InChI=1S/C18H31N5O2/c1-6-7-23-9-15(13(4)21-23)18(25)20-16-10-22(11-17(24)19-5)8-14(16)12(2)3/h9,12,14,16H,6-8,10-11H2,1-5H3,(H,19,24)(H,20,25)/t14-,16+/m1/s1
• InChIKey: TULIBUFFWQJVKC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.571728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1675664
• LogD (pH = 7.4): 0.33632237
• Log P: 0.5585972
• 摩尔折射率: 109.7558 cm^3
• 极化性: 37.61898 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.15
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7