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

• ChemBase编号: 746314
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c1-12-7-8-15(26-12)10-20-19(25)17-9-14(22-23-17)11-24-13(2)21-16-5-3-4-6-18(16)24/h3-9H,10-11H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: XFSDYSSQGNNSGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.590202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3461418
• LogD (pH = 7.4): 1.9525315
• Log P: 1.9993508
• 摩尔折射率: 98.2397 cm^3
• 极化性: 37.47206 Å^3
• 极化表面积: 88.74 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: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -5.8
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5