N-(2,2-dimethyloxan-4-yl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 498387
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-21-16-6-4-5-7-18(16)25(13)12-15-10-17(24-23-15)19(26)22-14-8-9-27-20(2,3)11-14/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: YXIXILNEJWPDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.60473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0202013
• LogD (pH = 7.4): 1.6273962
• Log P: 1.6734076
• 摩尔折射率: 103.619 cm^3
• 极化性: 40.262497 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.97
• LOG S: -5.66
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4