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

• ChemBase编号: 594076
• 分子式: C21H31N5S
• 平均质量: 385.56934
• 单一同位素质量: 385.23001702
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H31N5S/c1-16-4-7-19(27-16)14-25-12-8-17(9-13-25)21-23-22-20(26(21)18-5-6-18)15-24-10-2-3-11-24/h4,7,17-18H,2-3,5-6,8-15H2,1H3
• InChIKey: XFWWYYYGGUGHMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8410803
• LogD (pH = 7.4): 1.2135946
• Log P: 2.8968313
• 摩尔折射率: 113.4734 cm^3
• 极化性: 42.754414 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.11
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6