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

• ChemBase编号: 408161
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)cccn2)CC1)CN1CCCC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H25N7/c1-24-17(14-25-9-2-3-10-25)22-23-19(24)15-6-11-26(12-7-15)18-16(13-20)5-4-8-21-18/h4-5,8,15H,2-3,6-7,9-12,14H2,1H3
• InChIKey: XHILHICELBRMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3172978
• LogD (pH = 7.4): 1.101483
• Log P: 1.2720529
• 摩尔折射率: 104.0801 cm^3
• 极化性: 38.10035 Å^3
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.23
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4