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

• ChemBase编号: 319057
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2c(n[nH]c2CC1)Cc1sccc1
• Canonical SMILES: Cn1c(CN2CCc3c(C2)c(n[nH]3)Cc2cccs2)nc2c1cccc2
• InChI: InChI=1S/C20H21N5S/c1-24-19-7-3-2-6-17(19)21-20(24)13-25-9-8-16-15(12-25)18(23-22-16)11-14-5-4-10-26-14/h2-7,10H,8-9,11-13H2,1H3,(H,22,23)
• InChIKey: LPHCSAYFGKDOSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.90671
• LogD (pH = 7.4): 3.057777
• Log P: 3.13618
• 摩尔折射率: 105.5357 cm^3
• 极化性: 40.896755 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.64
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4