2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 769048
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCC1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N7/c1-22-15(13-23-9-2-3-10-23)20-21-16(22)14-5-11-24(12-6-14)17-18-7-4-8-19-17/h4,7-8,14H,2-3,5-6,9-13H2,1H3
• InChIKey: LASYCEHEAZNYBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7962237
• LogD (pH = 7.4): 0.623861
• Log P: 0.7944473
• 摩尔折射率: 96.8122 cm^3
• 极化性: 35.378952 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 1.67
• LOG S: -2.01
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4