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

• ChemBase编号: 573550
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)C/C=C/C)CC1)CN1CCCC1)C
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-3-4-7-17(24)23-12-8-15(9-13-23)18-20-19-16(21(18)2)14-22-10-5-6-11-22/h3-4,15H,5-14H2,1-2H3/b4-3+
• InChIKey: CTABRFUEXBRVTQ-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92766637
• LogD (pH = 7.4): 0.4508284
• Log P: 0.6026973
• 摩尔折射率: 98.9201 cm^3
• 极化性: 36.681335 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5