dimethyl({[4-methyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 790294
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(C(=O)N2CC(c3n(c(nn3)CN(C)C)C)CCC2)c2n(nc1)cccc2
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C19H25N7O/c1-23(2)13-17-21-22-18(24(17)3)14-7-6-9-25(12-14)19(27)15-11-20-26-10-5-4-8-16(15)26/h4-5,8,10-11,14H,6-7,9,12-13H2,1-3H3
• InChIKey: OALZRKZHVMBUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 摩尔折射率: 116.87 cm^3
• 极化性: 39.6112 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5284965
• LogD (pH = 7.4): 0.45798028
• Log P: 0.5091674

Provided by Chembridge

• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.05