2-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 413402
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(c2c(nn(c2)CCO)C)nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2
• Canonical SMILES: OCCn1nc(c(c1)c1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C)C
• InChI: InChI=1S/C19H27N5O3S/c1-12(2)22-28(26,27)15-6-7-18-17(10-15)20-19(24(18)13(3)4)16-11-23(8-9-25)21-14(16)5/h6-7,10-13,22,25H,8-9H2,1-5H3
• InChIKey: BTQDWQXMQBBLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-N,1-diisopropyl-1,3-benzodiazole-5-sulfonamide
• 别名: 2-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]-N,1-diisopropyl-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.856015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7516481
• LogD (pH = 7.4): 1.7521837
• Log P: 1.7535514
• 摩尔折射率: 130.1434 cm^3
• 极化性: 43.95757 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.2
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6