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

• ChemBase编号: 385819
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1n2c(cc1CN1CCC(N3CCCCC3)(C(=O)N)CC1)CNCC2
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1nn2c(c1)CNCC2)N1CCCCC1
• InChI: InChI=1S/C18H30N6O/c19-17(25)18(23-7-2-1-3-8-23)4-9-22(10-5-18)14-15-12-16-13-20-6-11-24(16)21-15/h12,20H,1-11,13-14H2,(H2,19,25)
• InChIKey: ZRPXRWCOUVJCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-4-carboxamide
• 别名: 1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.745735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9294944
• LogD (pH = 7.4): -2.2588367
• Log P: -0.49284035
• 摩尔折射率: 109.6781 cm^3
• 极化性: 38.27679 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.35
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4