1-(cyclopropanesulfonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 630515
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN2CCCC2)C)CC1)C1CC1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)S(=O)(=O)C1CC1)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2S/c1-19-15(12-20-8-2-3-9-20)17-18-16(19)13-6-10-21(11-7-13)24(22,23)14-4-5-14/h13-14H,2-12H2,1H3
• InChIKey: BFLITAPCVUALNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropanesulfonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclopropanesulfonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylsulfonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.44
• 极化表面积: 71.33 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.890435
• LogD (pH = 7.4): -0.511941
• Log P: -0.36007243
• 摩尔折射率: 95.0344 cm^3
• 极化性: 36.65443 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4