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

• ChemBase编号: 691428
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1C1CCN(c2nc(C#N)ccc2)CC1)CN1CCCC1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H25N7/c1-24-18(14-25-9-2-3-10-25)22-23-19(24)15-7-11-26(12-8-15)17-6-4-5-16(13-20)21-17/h4-6,15H,2-3,7-12,14H2,1H3
• InChIKey: BEHOMEAHDTUQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[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): 0.06917371
• LogD (pH = 7.4): 1.4873412
• Log P: 1.6579033
• 摩尔折射率: 103.7081 cm^3
• 极化性: 38.104385 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: 1.25
• LOG S: -2.09
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4