N-cyclohexyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-amido}piperidine-1-carboxamide

• ChemBase编号: 328738
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1cc2n(n1)CCNC2)NC1CCCCC1
• InChI: InChI=1S/C19H30N6O2/c26-18(17-12-16-13-20-8-11-25(16)23-17)21-15-6-9-24(10-7-15)19(27)22-14-4-2-1-3-5-14/h12,14-15,20H,1-11,13H2,(H,21,26)(H,22,27)
• InChIKey: YJODJVVGUQLXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-amido}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-amido}piperidine-1-carboxamide
• 别名: N-{1-[(cyclohexylamino)carbonyl]piperidin-4-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.085365
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.597957
• LogD (pH = 7.4): -0.106358096
• Log P: 0.111199096
• 摩尔折射率: 114.0309 cm^3
• 极化性: 39.241306 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.35
• LOG S: -2.23
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 3