(1-methyl-5-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 778068
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1sc(cc1)CN1CCCC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C18H26N4OS/c1-20-18-6-9-22(12-16(18)17(13-23)19-20)11-15-5-4-14(24-15)10-21-7-2-3-8-21/h4-5,23H,2-3,6-13H2,1H3
• InChIKey: BNSKQCDZJUHNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (1-methyl-5-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.013352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9142282
• LogD (pH = 7.4): -0.21162851
• Log P: 1.504801
• 摩尔折射率: 110.4656 cm^3
• 极化性: 37.68506 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -0.79
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5