4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 610660
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(C(=O)N2CCC(Cn3nccc3)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N5O2/c26-19-11-18(15-24(19)13-17-3-1-6-21-12-17)20(27)23-9-4-16(5-10-23)14-25-8-2-7-22-25/h1-3,6-8,12,16,18H,4-5,9-11,13-15H2
• InChIKey: WUUDXEXDQJIKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20413777
• LogD (pH = 7.4): -0.13273913
• Log P: -0.13172777
• 摩尔折射率: 112.5542 cm^3
• 极化性: 38.823715 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -1.79
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5