2-amino-4-(piperidin-3-yl)-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 864680
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1nc2c(n1CCC)ccc(c1nc(c(c(c1)C1CNCCC1)C#N)N)c2
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1cc(C2CCCNC2)c(c(n1)N)C#N
• InChI: InChI=1S/C20H23N7/c1-2-8-27-19-6-5-13(9-18(19)25-26-27)17-10-15(14-4-3-7-23-12-14)16(11-21)20(22)24-17/h5-6,9-10,14,23H,2-4,7-8,12H2,1H3,(H2,22,24)
• InChIKey: HQDFVJQVGGUMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(piperidin-3-yl)-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(piperidin-3-yl)-6-(1-propyl-1,2,3-benzotriazol-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-piperidin-3-yl-6-(1-propyl-1H-1,2,3-benzotriazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.551859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28564033
• LogD (pH = 7.4): 0.5447989
• Log P: 2.9243383
• 摩尔折射率: 117.2335 cm^3
• 极化性: 42.201942 Å^3
• 极化表面积: 105.44 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: 2
• Log P: 3.6
• LOG S: -4.17
• 极化表面积: 105.44 Å^2
• 可自由旋转的化学键: 4