1-(6-{3-[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: 683180
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2ncc(C(=O)C)cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccc(cn1)C(=O)C)CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-15(27)16-7-8-18(21-12-16)26-11-5-6-17(13-26)20-23-22-19(24(20)2)14-25-9-3-4-10-25/h7-8,12,17H,3-6,9-11,13-14H2,1-2H3
• InChIKey: ARRFWSJEPJUJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{3-[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-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-(6-{3-[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: 16.075264
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5914486
• LogD (pH = 7.4): 0.9589487
• Log P: 1.1295117
• 摩尔折射率: 108.6073 cm^3
• 极化性: 40.003815 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: 1.54
• LOG S: -2.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5