4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidine

• ChemBase编号: 597112
• 分子式: C18H22N10
• 平均质量: 378.43428
• 单一同位素质量: 378.20289075
• SMILES: n1c2n(nc1CN1CCC(c3n(c(nn3)Cn3nccc3)C)CC1)cccn2
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1nc2n(n1)cccn2)Cn1cccn1
• InChI: InChI=1S/C18H22N10/c1-25-16(13-27-8-3-7-20-27)22-23-17(25)14-4-10-26(11-5-14)12-15-21-18-19-6-2-9-28(18)24-15/h2-3,6-9,14H,4-5,10-13H2,1H3
• InChIKey: LXTSMMJFWLCVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidine
• 别名: 2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• Log P: -0.18
• LOG S: -2.11
• 极化表面积: 94.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 128.8059 cm^3
• 极化性: 38.77753 Å^3
• 极化表面积: 94.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.27535644
• LogD (pH = 7.4): 0.42833355
• Log P: 0.45137995