6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 843798
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(C#N)ccc2)CCC1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H25N7/c1-24-18(14-25-9-2-3-10-25)22-23-19(24)15-6-5-11-26(13-15)17-8-4-7-16(12-20)21-17/h4,7-8,15H,2-3,5-6,9-11,13-14H2,1H3
• InChIKey: NCWUOPPTURVOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2312738
• LogD (pH = 7.4): 1.6453227
• Log P: 1.8138107
• 摩尔折射率: 103.5541 cm^3
• 极化性: 38.104053 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: 1.28
• LOG S: -2.11
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4