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

• ChemBase编号: 674840
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H28N6/c1-2-12-24(11-1)15-19-22-23-20(26(19)18-3-4-18)16-7-13-25(14-8-16)17-5-9-21-10-6-17/h5-6,9-10,16,18H,1-4,7-8,11-15H2
• InChIKey: WVCBCNGHMZDACV-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}pyridine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 4-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.92

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3081357
• LogD (pH = 7.4): 0.2675198
• Log P: 1.2870637
• 摩尔折射率: 105.2562 cm^3
• 极化性: 39.212864 Å^3
• 极化表面积: 50.08 Å^2