5-methoxy-3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole

• ChemBase编号: 402832
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(CN1CCC(CC1)C(N1CCCC1)C)n[nH]2
• InChI: InChI=1S/C20H30N4O/c1-15(24-9-3-4-10-24)16-7-11-23(12-8-16)14-20-18-13-17(25-2)5-6-19(18)21-22-20/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3,(H,21,22)
• InChIKey: KNDCWBBGSWBFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole
• IUPAC传统名: 5-methoxy-3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole
• 别名: 5-methoxy-3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)-1H-indazole

理论计算性质

Provided by Chembridge

• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.18

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.098775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.018248
• LogD (pH = 7.4): -1.0095748
• Log P: 2.2398825
• 摩尔折射率: 102.7857 cm^3
• 极化性: 40.883087 Å^3
• 极化表面积: 44.39 Å^2