N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 571451
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1COCC2)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H23N5O3/c1-3-24(19(25)18-13-11-27-9-7-14(13)22-23-18)8-6-17-20-15-5-4-12(26-2)10-16(15)21-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: CYGVLIGUKSEFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.555022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63144535
• LogD (pH = 7.4): 1.0745045
• Log P: 1.0882846
• 摩尔折射率: 101.8711 cm^3
• 极化性: 39.18133 Å^3
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 6