N-(1-methyl-1H-indazol-6-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 616060
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C20H24N6O/c1-24-19-13-18(4-3-17(19)14-22-24)23-20(27)26-10-2-9-25(11-12-26)15-16-5-7-21-8-6-16/h3-8,13-14H,2,9-12,15H2,1H3,(H,23,27)
• InChIKey: KZIMOHBGSSSLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-6-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1-methylindazol-6-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(1-methyl-1H-indazol-6-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.983118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80265015
• LogD (pH = 7.4): 0.83406615
• Log P: 1.1853807
• 摩尔折射率: 117.9934 cm^3
• 极化性: 41.116467 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3