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

• ChemBase编号: 526018
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H27N7/c22-14-16-5-8-23-19(13-16)27-11-6-17(7-12-27)21-25-24-20(28(21)18-3-4-18)15-26-9-1-2-10-26/h5,8,13,17-18H,1-4,6-7,9-12,15H2
• InChIKey: RSGJRAJUXONUGF-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}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12527618
• LogD (pH = 7.4): 1.5589006
• Log P: 1.7376175
• 摩尔折射率: 111.2913 cm^3
• 极化性: 41.051872 Å^3
• 极化表面积: 73.87 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: 1.12
• LOG S: -2.17
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5