2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 738990
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CSCC1CC1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CSCC1CC1)c1ccccn1
• InChI: InChI=1S/C19H27N5S/c1-23-10-7-15(8-11-23)12-17-21-19(14-25-13-16-5-6-16)24(22-17)18-4-2-3-9-20-18/h2-4,9,15-16H,5-8,10-14H2,1H3
• InChIKey: GSIUYHZSAHJAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl)pyridine
• 别名: 2-{5-{[(cyclopropylmethyl)thio]methyl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.033491295
• LogD (pH = 7.4): 1.7229598
• Log P: 3.243492
• 摩尔折射率: 105.5883 cm^3
• 极化性: 40.106644 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.15
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7