2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}thiophen-3-amine

• ChemBase编号: 484498
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(ccs2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1sccc1N)Cn1cncc1
• InChI: InChI=1S/C17H21N7OS/c1-22-14(10-23-7-5-19-11-23)20-21-16(22)12-3-2-6-24(9-12)17(25)15-13(18)4-8-26-15/h4-5,7-8,11-12H,2-3,6,9-10,18H2,1H3
• InChIKey: KSAIKJHIUCBMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}thiophen-3-amine
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}thiophen-3-amine
• 别名: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)thiophen-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07599698
• LogD (pH = 7.4): 0.5407586
• Log P: 0.601468
• 摩尔折射率: 102.4618 cm^3
• 极化性: 36.963436 Å^3
• 极化表面积: 94.86 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: 1
• Log P: 0.19
• LOG S: -3.38
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4