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

• ChemBase编号: 432433
• 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)CN(C)C)C1CC1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C18H29N5O/c1-4-5-6-17(24)22-11-9-14(10-12-22)18-20-19-16(13-21(2)3)23(18)15-7-8-15/h4-5,14-15H,6-13H2,1-3H3/b5-4+
• InChIKey: LFWPQKNIZHRWHN-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.367128
• LogD (pH = 7.4): 0.61225903
• Log P: 0.6624644
• 摩尔折射率: 98.5903 cm^3
• 极化性: 36.680904 Å^3
• 极化表面积: 54.26 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: 0.96
• LOG S: -2.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6