4-chloro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 356275
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)c(c[nH]n1)Cl
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C19H17ClN4O2/c20-16-9-21-23-18(16)19(26)22-14-8-17(25)24(11-14)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,9,14H,8,10-11H2,(H,21,23)(H,22,26)
• InChIKey: RBYQFTHMCJQNPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.215873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2991555
• LogD (pH = 7.4): 2.2927055
• Log P: 2.2992387
• 摩尔折射率: 99.3169 cm^3
• 极化性: 38.670647 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4