1-(cyclopropylmethyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 567329
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(nn(c1=O)CC1CC1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CC2CC2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C17H22N4O/c22-17-20(12-13-8-9-13)19-16(14-5-4-10-18-11-14)21(17)15-6-2-1-3-7-15/h1-3,6-7,13-14,18H,4-5,8-12H2
• InChIKey: RRNTXSPVLYFUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(cyclopropylmethyl)-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(cyclopropylmethyl)-4-phenyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54998815
• LogD (pH = 7.4): 0.70156133
• Log P: 2.5855148
• 摩尔折射率: 84.9562 cm^3
• 极化性: 32.978992 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.13
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4