N,3-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 779099
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1nc2c(n1C)ncc(C(=O)N(CC1(N3CCCCC3)CCCCC1)C)c2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)nnn2C)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-24(19(27)16-13-17-18(21-14-16)25(2)23-22-17)15-20(9-5-3-6-10-20)26-11-7-4-8-12-26/h13-14H,3-12,15H2,1-2H3
• InChIKey: QCIXRJMAIGWFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N,3-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: N,3-dimethyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.90661913
• LogD (pH = 7.4): 0.41790918
• Log P: 2.46479
• 摩尔折射率: 117.0065 cm^3
• 极化性: 40.82325 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: 2.15
• LOG S: -3.74
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4