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

• ChemBase编号: 658645
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2ncccn2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H22N8/c1-7-19-18(20-8-1)24-11-5-14(6-12-24)17-23-22-16(26(17)15-3-4-15)13-25-10-2-9-21-25/h1-2,7-10,14-15H,3-6,11-13H2
• InChIKey: HOUPYKDSCNZVHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0620848
• LogD (pH = 7.4): 1.0651121
• Log P: 1.0651507
• 摩尔折射率: 111.4557 cm^3
• 极化性: 36.510513 Å^3

Provided by Chembridge

• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.65