5-(1H-1,3-benzodiazol-1-ylmethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 575725
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H21N5O3/c1-2-23(16-9-26-10-17(16)24)18(25)14-7-12(20-21-14)8-22-11-19-13-5-3-4-6-15(13)22/h3-7,11,16-17,24H,2,8-10H2,1H3,(H,20,21)/t16-,17-/m0/s1
• InChIKey: HCSOEFUXGFLQTI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.463322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39830056
• LogD (pH = 7.4): 0.67406833
• Log P: 0.68342066
• 摩尔折射率: 95.9983 cm^3
• 极化性: 37.294044 Å^3
• 极化表面积: 96.27 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: -1.02
• LOG S: -2.23
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5