5-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 749815
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-14-4-5-18-17(12-14)19(23-22-18)20(26)25-9-3-8-24(10-11-25)16-6-7-21-15(2)13-16/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,22,23)
• InChIKey: XUJKFWRXDBUVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-methyl-3-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.260809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37247172
• LogD (pH = 7.4): 0.5674609
• Log P: 1.8205099
• 摩尔折射率: 103.9503 cm^3
• 极化性: 38.3766 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: 1.64
• LOG S: -3.18
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2