N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 607087
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H19N3O3/c21-17(16-13-10-22-8-7-14(13)19-20-16)18-9-12-6-5-11-3-1-2-4-15(11)23-12/h1-4,12H,5-10H2,(H,18,21)(H,19,20)/t12-/m1/s1
• InChIKey: OBJLEPZACDAZJP-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.670766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5325474
• LogD (pH = 7.4): 1.5107248
• Log P: 1.5328352
• 摩尔折射率: 86.3461 cm^3
• 极化性: 32.24366 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.08
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3