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

• ChemBase编号: 748136
• 分子式: C19H26FN7
• 平均质量: 371.4550432
• 单一同位素质量: 371.22337209
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)F)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H26FN7/c20-15-11-21-19(22-12-15)26-9-5-14(6-10-26)18-24-23-17(27(18)16-3-4-16)13-25-7-1-2-8-25/h11-12,14,16H,1-10,13H2
• InChIKey: VARSHXQTUDCIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2094532
• LogD (pH = 7.4): 1.2239994
• Log P: 1.4027138
• 摩尔折射率: 104.2398 cm^3
• 极化性: 38.031887 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.72
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5