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

• ChemBase编号: 610234
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1n2c(cc1CN(CC1(N3CCCCC3)CCCCC1)C)CNCC2
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H35N5/c1-23(16-18-14-19-15-21-10-13-25(19)22-18)17-20(8-4-2-5-9-20)24-11-6-3-7-12-24/h14,21H,2-13,15-17H2,1H3
• InChIKey: LZYMHNCCLVTBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(piperidin-1-yl)cyclohexyl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl({[1-(piperidin-1-yl)cyclohexyl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: N-methyl-1-[1-(1-piperidinyl)cyclohexyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.279337
• LogD (pH = 7.4): -0.95055836
• Log P: 2.3228495
• 摩尔折射率: 115.2033 cm^3
• 极化性: 40.76295 Å^3
• 极化表面积: 36.33 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: 2.24
• LOG S: -2.62
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 5