6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 498380
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H28N6O2/c1-23-20(28)26-13-16(4-5-17(26)22-23)19(27)24-9-6-15(7-10-24)18-21-8-11-25(18)12-14-2-3-14/h8,11,14-16H,2-7,9-10,12-13H2,1H3
• InChIKey: DJRVUPCFSCUSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 6-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 6-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17632467
• LogD (pH = 7.4): 0.82615954
• Log P: 0.85667706
• 摩尔折射率: 104.1872 cm^3
• 极化性: 39.779213 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.36
• LOG S: -2.15
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 4