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

• ChemBase编号: 605348
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)CC1(C)COC1
• InChI: InChI=1S/C18H21N5O2/c1-18(10-25-11-18)9-22(2)17(24)15-7-13(20-21-15)8-23-12-19-14-5-3-4-6-16(14)23/h3-7,12H,8-11H2,1-2H3,(H,20,21)
• InChIKey: OIYMKIPAMLZZHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.518518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0530316
• LogD (pH = 7.4): 1.3292276
• Log P: 1.3381463
• 摩尔折射率: 94.7241 cm^3
• 极化性: 36.660362 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.52
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5