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

• ChemBase编号: 332438
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1c(C2CC2)ccn1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H25N5O2/c26-19-11-17(14-24(19)13-15-3-1-7-21-12-15)20(27)22-8-2-10-25-18(6-9-23-25)16-4-5-16/h1,3,6-7,9,12,16-17H,2,4-5,8,10-11,13-14H2,(H,22,27)
• InChIKey: AMXUBTHKBIGTCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.295131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21343778
• LogD (pH = 7.4): -0.14188908
• Log P: -0.1408758
• 摩尔折射率: 112.616 cm^3
• 极化性: 38.823505 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.81
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8