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

• ChemBase编号: 524681
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1Cc2c(C1)cccc2)CN1CCCC1
• InChI: InChI=1S/C22H31N5/c1-25-21(16-26-10-4-5-11-26)23-24-22(25)19-9-6-12-27(15-19)20-13-17-7-2-3-8-18(17)14-20/h2-3,7-8,19-20H,4-6,9-16H2,1H3
• InChIKey: CZYVYVWLCGWEQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5358038
• LogD (pH = 7.4): 0.08526542
• Log P: 2.4167488
• 摩尔折射率: 111.8968 cm^3
• 极化性: 42.197716 Å^3
• 极化表面积: 37.19 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: 3.24
• LOG S: -3.62
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4