N-[(3-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 377009
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1[nH]c(cc1C)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1n[nH]c(c1)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H17N3O/c1-10-6-12(17-16-10)8-15-13-7-11-4-2-3-5-14(11)18-9-13/h2-6,13,15H,7-9H2,1H3,(H,16,17)
• InChIKey: YCIWITWBSUHYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: 3,4-dihydro-2H-chromen-3-yl[(3-methyl-1H-pyrazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.613836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0125474
• LogD (pH = 7.4): 0.7094413
• Log P: 1.6308551
• 摩尔折射率: 70.9944 cm^3
• 极化性: 27.251528 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.51
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3