1-[cyclohexyl(methyl)amino]-3-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol

• ChemBase编号: 319181
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C23H34N4O2/c1-26(20-8-3-2-4-9-20)16-21(28)17-29-23-10-6-5-7-18(23)14-27-12-11-22-19(15-27)13-24-25-22/h5-7,10,13,20-21,28H,2-4,8-9,11-12,14-17H2,1H3,(H,24,25)
• InChIKey: ATQJSYOXFOBGRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9308242
• LogD (pH = 7.4): 0.55297583
• Log P: 3.0429204
• 摩尔折射率: 117.0915 cm^3
• 极化性: 45.31839 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.57
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8