2-[3-cyclopropyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 340926
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: n1(nc(nc1CSCCN1CCCC1)C1CC1)c1ncccc1
• Canonical SMILES: C(CN1CCCC1)SCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C17H23N5S/c1-2-8-18-15(5-1)22-16(19-17(20-22)14-6-7-14)13-23-12-11-21-9-3-4-10-21/h1-2,5,8,14H,3-4,6-7,9-13H2
• InChIKey: ZAPAGBFNNQUMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-cyclopropyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-(3-cyclopropyl-5-{[(2-pyrrolidin-1-ylethyl)thio]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): -0.4947115
• LogD (pH = 7.4): 1.1252923
• Log P: 2.8195372
• 摩尔折射率: 96.4582 cm^3
• 极化性: 36.422234 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: 2.31
• LOG S: -2.57
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7