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

• ChemBase编号: 549275
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)OC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H23N9O/c1-28-16-4-7-20-18(22-16)25-8-5-13(6-9-25)17-24-23-15(27(17)14-2-3-14)10-26-12-19-11-21-26/h4,7,11-14H,2-3,5-6,8-10H2,1H3
• InChIKey: VFFKUHWSOMYQMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.76445264
• LogD (pH = 7.4): 0.8147357
• Log P: 0.8154174
• 摩尔折射率: 117.4065 cm^3
• 极化性: 38.202366 Å^3
• 极化表面积: 99.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 99.67 Å^2