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

• ChemBase编号: 484454
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2cnccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccnc1)CN1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-23-17(14-24-9-2-3-10-24)21-22-18(23)16-7-5-11-25(13-16)19(26)15-6-4-8-20-12-15/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3
• InChIKey: SFSPGUQXBCRVLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3667886
• LogD (pH = 7.4): 0.015780495
• Log P: 0.16735525
• 摩尔折射率: 102.3342 cm^3
• 极化性: 38.043842 Å^3
• 极化表面积: 67.15 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: -0.08
• LOG S: -3.03
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4