N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 744902
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N(C2CCOC2)C)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C1COCC1
• InChI: InChI=1S/C18H21N5O2/c1-12-19-15-5-3-4-6-17(15)23(12)10-13-9-16(21-20-13)18(24)22(2)14-7-8-25-11-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: GMILHXOJBKFWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(oxolan-3-yl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(tetrahydro-3-furanyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.487673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48680845
• LogD (pH = 7.4): 1.1149968
• Log P: 1.1399721
• 摩尔折射率: 94.5933 cm^3
• 极化性: 36.58132 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.35
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4