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

• ChemBase编号: 831574
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-15-9-21-23(12-15)7-1-4-20-17(25)14-8-16(24)22(11-14)10-13-2-5-19-6-3-13/h2-3,5-6,9,12,14H,1,4,7-8,10-11H2,(H,20,25)
• InChIKey: NGOLGMYETSXMLL-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-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(4-chloropyrazol-1-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.51276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26978046
• LogD (pH = 7.4): -0.1617816
• Log P: -0.16016178
• 摩尔折射率: 105.0777 cm^3
• 极化性: 36.052586 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