4-chloro-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 603850
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N[C@@H]1[C@H](CN(C1)CC1CCC1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1nn(cc1Cl)C)CC1CCC1
• InChI: InChI=1S/C17H27ClN4O/c1-3-5-13-9-22(8-12-6-4-7-12)11-15(13)19-17(23)16-14(18)10-21(2)20-16/h10,12-13,15H,3-9,11H2,1-2H3,(H,19,23)/t13-,15-/m0/s1
• InChIKey: BQXBGWUDDYEABO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-propyl-3-pyrrolidinyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.496683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2653556
• LogD (pH = 7.4): 1.2208833
• Log P: 3.0257704
• 摩尔折射率: 104.1164 cm^3
• 极化性: 35.836227 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6