3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indazole

• ChemBase编号: 848811
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-14-13-15(7-8-20-14)23-9-4-10-24(12-11-23)19(25)18-16-5-2-3-6-17(16)21-22-18/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,22)
• InChIKey: RHHRYRGYWGHPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indazole
• IUPAC传统名: 3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indazole
• 别名: 3-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.22824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24410243
• LogD (pH = 7.4): 0.4383838
• Log P: 1.4394386
• 摩尔折射率: 98.4215 cm^3
• 极化性: 37.562366 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.96
• LOG S: -2.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2