3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 441844
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-23-19(15-24-9-2-3-10-24)21-22-20(23)17-7-5-11-25(14-17)13-16-6-4-8-18(26)12-16/h4,6,8,12,17,26H,2-3,5,7,9-11,13-15H2,1H3
• InChIKey: SXUOQUKCMLWRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.476009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6409326
• LogD (pH = 7.4): 0.50785613
• Log P: 1.4710038
• 摩尔折射率: 106.1429 cm^3
• 极化性: 39.99135 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 1.72
• LOG S: -1.67
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5