4-cyclopropyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 653213
• 分子式: C18H23N9
• 平均质量: 365.43552
• 单一同位素质量: 365.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2cc(C3CC3)ncn2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc(c1)C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H23N9/c1-25-17(9-27-12-19-10-22-27)23-24-18(25)14-4-6-26(7-5-14)16-8-15(13-2-3-13)20-11-21-16/h8,10-14H,2-7,9H2,1H3
• InChIKey: RWGCUBYMRQWYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4179431
• LogD (pH = 7.4): 0.7338767
• Log P: 0.7399045
• 摩尔折射率: 115.7768 cm^3
• 极化性: 37.40837 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.21
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5