1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 785468
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H28N8O/c1-16-5-4-6-20-17(16)13-25-9-11-26(12-10-25)19(28)15-27-18(21-22-23-27)14-24-7-2-3-8-24/h4-6H,2-3,7-15H2,1H3
• InChIKey: KZUYFRLTYPVDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5761999
• LogD (pH = 7.4): -0.2083652
• Log P: -0.15972124
• 摩尔折射率: 119.6703 cm^3
• 极化性: 40.770477 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.77
• LOG S: 0.45
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6