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

• ChemBase编号: 859329
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2ncccn2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccn1)CN1CCCC1
• InChI: InChI=1S/C17H25N7/c1-22-15(13-23-9-2-3-10-23)20-21-16(22)14-6-4-11-24(12-14)17-18-7-5-8-19-17/h5,7-8,14H,2-4,6,9-13H2,1H3
• InChIKey: DKTGNRLRLGLUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{3-[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): -0.6340659
• LogD (pH = 7.4): 0.7818518
• Log P: 0.95035475
• 摩尔折射率: 96.6582 cm^3
• 极化性: 35.378628 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: 1.72
• LOG S: -2.05
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4