4-[3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 369671
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(c(nc(n1)C1CC1)C1Oc2c(OC1)cccc2)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1C1COc2c(O1)cccc2)C1CC1
• InChI: InChI=1S/C19H18N4O2/c1-12-10-20-9-8-14(12)23-19(21-18(22-23)13-6-7-13)17-11-24-15-4-2-3-5-16(15)25-17/h2-5,8-10,13,17H,6-7,11H2,1H3
• InChIKey: YXQPDIMSAGUDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-[3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.329794
• LogD (pH = 7.4): 2.911276
• Log P: 3.3192136
• 摩尔折射率: 93.144 cm^3
• 极化性: 36.001022 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.37
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3