3-[(dimethylamino)methyl]-1-[(5-methoxy-1H-indazol-3-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 361046
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C16H24N4O2/c1-19(2)10-16(21)6-7-20(11-16)9-15-13-8-12(22-3)4-5-14(13)17-18-15/h4-5,8,21H,6-7,9-11H2,1-3H3,(H,17,18)
• InChIKey: MXSCWCXIHXSVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(5-methoxy-1H-indazol-3-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(5-methoxy-1H-indazol-3-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-methoxy-1H-indazol-3-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.074125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6989594
• LogD (pH = 7.4): -1.6583059
• Log P: 0.36201817
• 摩尔折射率: 87.3244 cm^3
• 极化性: 34.83351 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -0.9
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 5