1-cyclohexanecarbonyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 382993
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1n2c(cc1CN1CCN(C(=O)C3CCCCC3)CC1)CNCC2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nn2c(c1)CNCC2)C1CCCCC1
• InChI: InChI=1S/C18H29N5O/c24-18(15-4-2-1-3-5-15)22-10-8-21(9-11-22)14-16-12-17-13-19-6-7-23(17)20-16/h12,15,19H,1-11,13-14H2
• InChIKey: RLWWVCUUOXQREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-cyclohexanecarbonyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-{[4-(cyclohexylcarbonyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3732399
• LogD (pH = 7.4): 0.48825803
• Log P: 0.91831565
• 摩尔折射率: 105.6619 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3