(2R,6R)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 856175
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@@]2([C@H](C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-4-24-17(9-16(22-24)13(2)3)19(25)23-10-15-14-7-5-6-8-18(14)28-12-21(15,11-23)20(26)27/h5-9,13,15H,4,10-12H2,1-3H3,(H,26,27)/t15-,21-/m1/s1
• InChIKey: ARDFZFVGJTZMMY-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6832898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44848454
• LogD (pH = 7.4): -1.044647
• Log P: 2.1640513
• 摩尔折射率: 114.9233 cm^3
• 极化性: 39.43769 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.57
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4