dimethyl({[4-methyl-5-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 665394
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• 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/C19H29N7O/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/h11,14H,4-10,12-13H2,1-3H3
• InChIKey: NYGGNGIUYOQXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{4H,5H,6H,7H-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-{4H,5H,6H,7H-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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9374815
• LogD (pH = 7.4): 0.04902231
• Log P: 0.100209765
• 摩尔折射率: 118.3966 cm^3
• 极化性: 39.295097 Å^3
• 极化表面积: 72.08 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: -0.18
• LOG S: -3.06
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4