1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 369682
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-12-9-23(10-13(2)26-12)19(25)17-8-15(21-22-17)11-24-14(3)20-16-6-4-5-7-18(16)24/h4-8,12-13H,9-11H2,1-3H3,(H,21,22)/t12-,13+
• InChIKey: DHZZEDXJRLONOO-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2H-pyrazol-3-yl}methyl)-2-methyl-1,3-benzodiazole
• 别名: 1-[(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.475059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2002305
• LogD (pH = 7.4): 1.8283187
• Log P: 1.8533953
• 摩尔折射率: 98.8953 cm^3
• 极化性: 38.421608 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.48
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3