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

• ChemBase编号: 396252
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C19H25N7O/c1-23(2)13-17-21-22-18(24(17)3)14-8-11-25(12-9-14)19(27)16-6-4-5-15-7-10-20-26(15)16/h4-7,10,14H,8-9,11-13H2,1-3H3
• InChIKey: CFEDZDKJJGXXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

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: -0.2
• LOG S: -3.02

JChem

• 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): -0.7656863
• LogD (pH = 7.4): 0.22192104
• Log P: 0.27326104
• 摩尔折射率: 116.9015 cm^3
• 极化性: 39.609875 Å^3
• 极化表面积: 71.56 Å^2