N-[(3R,4S)-1-cyclopentyl-4-(propan-2-yl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 566934
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCCC2)C(C)C)n(ncc1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccnn1C)C1CCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)14-10-21(13-6-4-5-7-13)11-15(14)19-17(22)16-8-9-18-20(16)3/h8-9,12-15H,4-7,10-11H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: RGUSWLIYWFERAV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-(propan-2-yl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-isopropylpyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-1-cyclopentyl-4-isopropyl-3-pyrrolidinyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.529392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4681791
• LogD (pH = 7.4): -0.21828908
• Log P: 1.9278829
• 摩尔折射率: 99.3789 cm^3
• 极化性: 33.90508 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4