1-(2-methoxy-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 621680
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H30N4O3/c1-27-20-5-4-16(12-25-9-6-19-17(13-25)11-22-23-19)10-21(20)28-15-18(26)14-24-7-2-3-8-24/h4-5,10-11,18,26H,2-3,6-9,12-15H2,1H3,(H,22,23)
• InChIKey: HGNZWCCMSLHXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.000776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7534056
• LogD (pH = 7.4): -0.4009848
• Log P: 1.4917761
• 摩尔折射率: 110.0815 cm^3
• 极化性: 42.31228 Å^3
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.49
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 8