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

• ChemBase编号: 754227
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1n2c(cc1CN1CCC(Cn3ncc(c3)C)CC1)CNCC2
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H26N6/c1-14-9-19-22(11-14)12-15-2-5-21(6-3-15)13-16-8-17-10-18-4-7-23(17)20-16/h8-9,11,15,18H,2-7,10,12-13H2,1H3
• InChIKey: DLMCRWVURCQNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}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): -3.019852
• LogD (pH = 7.4): 0.21738759
• Log P: 0.9425642
• 摩尔折射率: 114.422 cm^3
• 极化性: 35.145985 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.81
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4