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

• ChemBase编号: 524678
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(c2c(C(=O)N)cccn2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccc1C(=O)N)CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-24-16(13-25-9-2-3-10-25)22-23-18(24)14-6-11-26(12-7-14)19-15(17(20)27)5-4-8-21-19/h4-5,8,14H,2-3,6-7,9-13H2,1H3,(H2,20,27)
• InChIKey: LNPZNMYKTHEFOF-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-carboxamide
• IUPAC传统名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.748377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4716405
• LogD (pH = 7.4): 0.093761735
• Log P: 0.26659703
• 摩尔折射率: 107.4369 cm^3
• 极化性: 39.11806 Å^3

Provided by Chembridge

• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.25