N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 838936
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-12-14(2)21(20-13)11-5-10-19-18(22)17-9-8-15-6-3-4-7-16(15)23-17/h3-4,6-7,12,17H,5,8-11H2,1-2H3,(H,19,22)
• InChIKey: IPOHOUFEICSCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0241175
• LogD (pH = 7.4): 2.0271382
• Log P: 2.0271769
• 摩尔折射率: 100.5796 cm^3
• 极化性: 34.2988 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.54
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5