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

• ChemBase编号: 355989
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2ccncc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H30N6/c1-2-12-25(11-1)16-20-23-24-21(27(20)19-3-4-19)18-7-13-26(14-8-18)15-17-5-9-22-10-6-17/h5-6,9-10,18-19H,1-4,7-8,11-16H2
• InChIKey: IQPZWGAPMMPLOG-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}methyl)pyridine
• IUPAC传统名: 4-({4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-({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): -3.1519463
• LogD (pH = 7.4): 0.040790007
• Log P: 1.1204166
• 摩尔折射率: 109.3703 cm^3
• 极化性: 41.443707 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