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

• ChemBase编号: 765460
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2cnccc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: c1ccc(cn1)CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H30N6/c1-2-11-25(10-1)16-20-23-24-21(27(20)19-5-6-19)18-7-12-26(13-8-18)15-17-4-3-9-22-14-17/h3-4,9,14,18-19H,1-2,5-8,10-13,15-16H2
• InChIKey: KXUSQDRHLYEKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0690656
• LogD (pH = 7.4): 0.12188259
• Log P: 1.1204166
• 摩尔折射率: 109.3703 cm^3
• 极化性: 41.443966 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -0.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6