N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 327248
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N[C@H]1CN2CC[C@H]1CC2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)N[C@H]1CN2CC[C@H]1CC2
• InChI: InChI=1S/C19H22N6O/c26-19(21-17-11-24-7-5-13(17)6-8-24)16-9-14(22-23-16)10-25-12-20-15-3-1-2-4-18(15)25/h1-4,9,12-13,17H,5-8,10-11H2,(H,21,26)(H,22,23)/t17-/m0/s1
• InChIKey: UUKONASCASOYOF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.608554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1835266
• LogD (pH = 7.4): 0.78597194
• Log P: 1.0274067
• 摩尔折射率: 99.6161 cm^3
• 极化性: 38.606308 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.34
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4