2-methyl-4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)butan-2-ol

• ChemBase编号: 631398
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCc2c(C1)c[nH]n2)(O)C
• InChI: InChI=1S/C18H25N3O/c1-18(2,22)9-7-14-3-5-15(6-4-14)12-21-10-8-17-16(13-21)11-19-20-17/h3-6,11,22H,7-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: XPYWPXVALGGSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 14.686908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2898185
• LogD (pH = 7.4): 2.0428045
• Log P: 2.6760435
• 摩尔折射率: 90.8614 cm^3
• 极化性: 34.563667 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.04
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5