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

• ChemBase编号: 557748
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H30N6/c1-16-14-19(6-9-22-16)26-12-7-17(8-13-26)21-24-23-20(27(21)18-4-5-18)15-25-10-2-3-11-25/h6,9,14,17-18H,2-5,7-8,10-13,15H2,1H3
• InChIKey: ZUFWOCKHUCNFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6416963
• LogD (pH = 7.4): -0.015461151
• Log P: 1.4184339
• 摩尔折射率: 109.8477 cm^3
• 极化性: 40.978016 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5