1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 761951
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nnn(c1)C1CCN(c2c(C#N)ccc(n2)C)CC1)C(=O)NC1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C18H21N7O/c1-12-2-3-13(10-19)17(20-12)24-8-6-15(7-9-24)25-11-16(22-23-25)18(26)21-14-4-5-14/h2-3,11,14-15H,4-9H2,1H3,(H,21,26)
• InChIKey: MPCULBGOQNNNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2232714
• LogD (pH = 7.4): 1.2280633
• Log P: 1.228139
• 摩尔折射率: 108.552 cm^3
• 极化性: 35.77779 Å^3
• 极化表面积: 99.73 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: 1
• Log P: 0.17
• LOG S: -3.48
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4