1-(6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 447793
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(c2ncc(C(=O)C)cc2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccc(cn1)C(=O)C)CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-15(27)17-5-6-18(21-13-17)26-11-7-16(8-12-26)20-23-22-19(24(20)2)14-25-9-3-4-10-25/h5-6,13,16H,3-4,7-12,14H2,1-2H3
• InChIKey: UUWYGPDHJGXBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-(6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.076036
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7553843
• LogD (pH = 7.4): 0.8009349
• Log P: 0.97360426
• 摩尔折射率: 108.7613 cm^3
• 极化性: 40.004143 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5