2-methyl-1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 349901
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H19N5OS/c1-13-21-16-4-2-3-5-18(16)25(13)12-15-10-17(23-22-15)20(26)24-8-6-19-14(11-24)7-9-27-19/h2-5,7,9-10H,6,8,11-12H2,1H3,(H,22,23)
• InChIKey: SXMKNMDRBYRZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-[(5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2H-pyrazol-3-yl)methyl]-1,3-benzodiazole
• 别名: 5-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.47204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2628236
• LogD (pH = 7.4): 2.8908875
• Log P: 2.9159887
• 摩尔折射率: 105.9057 cm^3
• 极化性: 40.444775 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.7
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3