1-[2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 604163
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1n2c(cc1CN1CCC(CCN3C(=O)CCC3)CC1)CNCC2
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H29N5O/c24-18-2-1-7-22(18)10-5-15-3-8-21(9-4-15)14-16-12-17-13-19-6-11-23(17)20-16/h12,15,19H,1-11,13-14H2
• InChIKey: HFIZOUBVINRLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0399413
• LogD (pH = 7.4): -0.75097597
• Log P: 0.038718652
• 摩尔折射率: 106.252 cm^3
• 极化性: 36.74892 Å^3
• 极化表面积: 53.4 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: 1
• Log P: -0.81
• LOG S: -2.23
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5