3-cyclopropyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 400258
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-23-16-4-2-3-13-7-11(10-24-17(13)16)9-19-18(22)15-8-14(20-21-15)12-5-6-12/h2-4,8,11-12H,5-7,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: UFEHTQMOPMZXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.716663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8135833
• LogD (pH = 7.4): 1.8116626
• Log P: 1.8137021
• 摩尔折射率: 90.5239 cm^3
• 极化性: 34.139248 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5