1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 857307
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)CCn2ncnc2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccnc(c1)c1ccncc1)CCn1cncn1
• InChI: InChI=1S/C19H20N6O/c26-19(5-10-25-14-21-13-23-25)24-9-4-17(12-24)16-3-8-22-18(11-16)15-1-6-20-7-2-15/h1-3,6-8,11,13-14,17H,4-5,9-10,12H2
• InChIKey: JAPQCLHDQJFOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5311863
• LogD (pH = 7.4): 0.57175946
• Log P: 0.5722969
• 摩尔折射率: 109.0931 cm^3
• 极化性: 38.367977 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.07
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5