1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 538630
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: C1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)CC)CC2)(CC1)C(=O)N
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H28N6O2/c1-4-23-13(11-21(2)3)19-20-14(23)12-5-9-22(10-6-12)16(25)17(7-8-17)15(18)24/h12H,4-11H2,1-3H3,(H2,18,24)
• InChIKey: XPYCBNCCXKXDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.442457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.988076
• LogD (pH = 7.4): -1.0042956
• Log P: -0.9534832
• 摩尔折射率: 96.6218 cm^3
• 极化性: 36.330315 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.93
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 6