4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 397986
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(=O)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC(=O)N)CN1CCCC1
• InChI: InChI=1S/C18H30N6O2/c1-2-24-16(13-22-9-3-4-10-22)20-21-18(24)14-7-11-23(12-8-14)17(26)6-5-15(19)25/h14H,2-13H2,1H3,(H2,19,25)
• InChIKey: QEMOTDSNQDMVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide
• 别名: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.95774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.799244
• LogD (pH = 7.4): -1.4079826
• Log P: -1.2503262
• 摩尔折射率: 101.4387 cm^3
• 极化性: 38.16452 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 7