4-(2,6-dimethylpyridin-4-yl)-N-(1H-indazol-7-yl)piperazine-1-carboxamide

• ChemBase编号: 575936
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C19H22N6O/c1-13-10-16(11-14(2)21-13)24-6-8-25(9-7-24)19(26)22-17-5-3-4-15-12-20-23-18(15)17/h3-5,10-12H,6-9H2,1-2H3,(H,20,23)(H,22,26)
• InChIKey: VGLIBEQPSTZAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-4-yl)-N-(1H-indazol-7-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2,6-dimethylpyridin-4-yl)-N-(1H-indazol-7-yl)piperazine-1-carboxamide
• 别名: 4-(2,6-dimethylpyridin-4-yl)-N-1H-indazol-7-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.512379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48030123
• LogD (pH = 7.4): -0.18128552
• Log P: 1.2338791
• 摩尔折射率: 102.9809 cm^3
• 极化性: 38.812534 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.16
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2