N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 503686
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncc(c1)Cl)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-15-9-21-23(12-15)6-2-5-20-17(25)14-7-16(24)22(11-14)10-13-3-1-4-19-8-13/h1,3-4,8-9,12,14H,2,5-7,10-11H2,(H,20,25)
• InChIKey: MLJPNDOCLVHDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(4-chloropyrazol-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.51448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23245099
• LogD (pH = 7.4): -0.16117163
• Log P: -0.16016178
• 摩尔折射率: 105.0777 cm^3
• 极化性: 36.052834 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.19
• LOG S: -1.69
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7