N-(1H-indazol-7-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 540303
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C19H22N6O/c1-14-12-20-7-6-17(14)24-8-3-9-25(11-10-24)19(26)22-16-5-2-4-15-13-21-23-18(15)16/h2,4-7,12-13H,3,8-11H2,1H3,(H,21,23)(H,22,26)
• InChIKey: ZKQCCTPJMFTDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-7-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1H-indazol-7-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-1H-indazol-7-yl-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.504963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7572773
• LogD (pH = 7.4): 0.8171588
• Log P: 1.5710377
• 摩尔折射率: 103.7045 cm^3
• 极化性: 38.889473 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: 1.63
• LOG S: -3.15
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2