5-methoxy-3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-indazole

• ChemBase编号: 538798
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H25N5O/c1-15-12-16(6-7-21-15)25-9-3-8-24(10-11-25)14-20-18-13-17(26-2)4-5-19(18)22-23-20/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,23)
• InChIKey: FYSPIRKEXMCEIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7150398
• LogD (pH = 7.4): 0.1721974
• Log P: 1.8734024
• 摩尔折射率: 104.4054 cm^3
• 极化性: 40.613987 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.95
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4