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

• ChemBase编号: 768909
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H28N6/c1-15-13-17(5-8-20-15)25-11-6-16(7-12-25)19-22-21-18(23(19)2)14-24-9-3-4-10-24/h5,8,13,16H,3-4,6-7,9-12,14H2,1-2H3
• InChIKey: WOZQOTLONLPFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0835342
• LogD (pH = 7.4): -0.47286946
• Log P: 0.9528694
• 摩尔折射率: 102.6365 cm^3
• 极化性: 38.023693 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.24
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4